LAMMPS WWW Site

LAMMPS Publications

This page lists papers that cite LAMMPS via the original 1995 J Comp Phys paper discussed here, which includes a discussion of the basic parallel algorithms in LAMMPS. Papers that describe later algorithmic development in LAMMPS are also listed here.

This list is generated from the Thomson Reuters Web of Science bibliographic database. Most of the papers listed discuss simulation results generated with LAMMPS, but some describe other codes or algorithms and may only cite LAMMPS in passing.

If your paper is not listed here for some reason, feel free to send us the info. If the simulations in your paper produced cool pictures or animations, we'll be pleased to add them to the Pictures or Movies pages, if you send email to the developers.


2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 and before

2018

At the end of the year, papers published in 2018 that cite LAMMPS will be posted here.


2017

Atomistic investigation on the detachment of oil molecules from defective alumina surface, WK Xie and YZ Sun and HT Liu, APPLIED SURFACE SCIENCE, 426, 504-513 (2017). (DOI: 10.1016/j.apsusc.2017.07.163) abstract

Supramolecular Polymerization of N,N ',N '',N '''-tetra-(Tetradecyl)-1,3,6,8-pyrenetetracarboxamide: A Computational Study, DB Korlepara and KK Bejagam and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 11492-11503 (2017). (DOI: 10.1021/acs.jpcb.7b10171) abstract

Density Fluctuation in Aqueous Solutions and Molecular Origin of Salting-Out Effect for CO2, TA Ho and A Ilgen, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 11485-11491 (2017). (DOI: 10.1021/acs.jpcb.7b09215) abstract

Methane Flow through Organic-Rich Nanopores: The Key Role of Atomic- Scale Roughness, MF Castez and EA Winograd and VM Sanchez, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 28527-28536 (2017). (DOI: 10.1021/acs.jpcc.7b09811) abstract

A force-matching Stillinger-Weber potential for MoS2: Parameterization and Fisher information theory based sensitivity analysis, MJ Wen and SN Shirodkar and P Plechac and E Kaxiras and RS Elliott and EB Tadmor, JOURNAL OF APPLIED PHYSICS, 122, 244301 (2017). (DOI: 10.1063/1.5007842) abstract

Dynamics and kinetics of reversible homo-molecular dimerization of polycyclic aromatic hydrocarbons, Q Mao and YH Ren and KH Luo and ACT van Duin, JOURNAL OF CHEMICAL PHYSICS, 147, 244305 (2017). (DOI: 10.1063/1.5000534) abstract

Self-organisation of semi-flexible rod-like particles, B de Braaf and MO Menegon and S Paquay and P van der Schoot, JOURNAL OF CHEMICAL PHYSICS, 147, 244901 (2017). (DOI: 10.1063/1.5000228) abstract

Crystallization of Lennard-Jones liquids under dynamic compression: Heterogeneous and homogeneous nucleation, J Cai and MX Tang and XR Zhu and Y Cai and SN Luo, JOURNAL OF CHEMICAL PHYSICS, 147, 244501 (2017). (DOI: 10.1063/1.5010088) abstract

Fluid-fluid interfacial mobility from random walks, PL Barclay and JR Lukes, JOURNAL OF CHEMICAL PHYSICS, 147, 244703 (2017). (DOI: 10.1063/1.5002694) abstract

Ultra-fast vapor generation by a graphene nano-ratchet: a theoretical and simulation study, HR Ding and GL Peng and SQ Mo and DK Ma and SW Sharshir and N Yang, NANOSCALE, 9, 19066-19072 (2017). (DOI: 10.1039/c7nr05304e) abstract

Superhydrophobic inkjet printed flexible graphene circuits via direct- pulsed laser writing, SR Das and S Srinivasan and LR Stromberg and Q He and N Garland and WE Straszheim and PM Ajayan and G Balasubramanian and JC Claussen, NANOSCALE, 9, 19058-19065 (2017). (DOI: 10.1039/c7nr06213c) abstract

Fluctuation enhancement of ion diffusivity in liquids, MA Orekhov, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 32398-32403 (2017). (DOI: 10.1039/c7cp07170a) abstract

An advanced elastomer with an unprecedented combination of excellent mechanical properties and high self-healing capability, J Liu and J Liu and S Wang and J Huang and SW Wu and ZH Tang and BC Guo and LQ Zhang, JOURNAL OF MATERIALS CHEMISTRY A, 5, 25660-25671 (2017). (DOI: 10.1039/c7ta08255j) abstract

Long-Range Organization of Membrane-Curving Proteins, M Simunovic and A Saric and JM Henderson and KYC Lee and GA Voth, ACS CENTRAL SCIENCE, 3, 1246-1253 (2017). (DOI: 10.1021/acscentsci.7b00392) abstract

Molecular Dynamics Simulation of Crystallization Cyclic Polymer Melts As Compared to Their Linear Counterparts, HY Xiao and CF Luo and DD Yan and JU Sommer, MACROMOLECULES, 50, 9796-9806 (2017). (DOI: 10.1021/acs.macromol.7b01570) abstract

Spatial Distribution of Hydrophobic Drugs in Model Nanogel-Core Star Polymers, GM Wei and VM Prabhu and VA Piunova and AC Carr and WC Swope and RD Miller, MACROMOLECULES, 50, 9702-9712 (2017). (DOI: 10.1021/acs.macromol.7b02061) abstract

Degree of Unsaturation and Backbone Orientation of Amphiphilic Macromolecules Influence Local Lipid Properties in Large Unilamellar Vesicles, A Moretti and B Zhang and B Lee and M Dutt and KE Uhrich, LANGMUIR, 33, 14663-14673 (2017). (DOI: 10.1021/acs.langmuir.7b03043) abstract

Interplay of morphology, composition, and optical properties of InP- based quantum dots emitting at the 1.55 mu m telecom wavelength, C Carmesin and M Schowalter and M Lorke and D Mourad and T Grieb and K Muller-Caspary and M Yacob and JP Reithmaier and M Benyoucef and A Rosenauer and F Jahnke, PHYSICAL REVIEW B, 96, 235309 (2017). (DOI: 10.1103/PhysRevB.96.235309) abstract

Increased stability of CuZrAl metallic glasses prepared by physical vapor deposition, GB Bokas and L Zhao and D Morgan and I Szlufarska, JOURNAL OF ALLOYS AND COMPOUNDS, 728, 1110-1115 (2017). (DOI: 10.1016/j.jallcom.2017.09.068) abstract

Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation, M Fitzner and GC Sosso and F Pietrucci and S Pipolo and A Michaelides, NATURE COMMUNICATIONS, 8, 2257 (2017). (DOI: 10.1038/s41467-017-02300-x) abstract

Tuning the band structure of graphene nanoribbons through defect- interaction-driven edge patterning, L Du and TN Nguyen and A Gilman and AR Muniz and D Maroudas, PHYSICAL REVIEW B, 96, 245422 (2017). (DOI: 10.1103/PhysRevB.96.245422) abstract

Influence of Elastic Stiffness and Surface Adhesion on Bouncing of Nanoparticles, P Umstatter and HM Urbassek, NANOSCALE RESEARCH LETTERS, 12, 637 (2017). (DOI: 10.1186/s11671-017-2410-4) abstract

What experiments on pinned nanobubbles can tell about the critical nucleus for bubble nucleation, QX Xiao and YW Liu and ZJ Guo and ZP Liu and D Frenkel and J Dobnikar and XR Zhang, EUROPEAN PHYSICAL JOURNAL E, 40, 114 (2017). (DOI: 10.1140/epje/i2017-11604-7) abstract

Unusual Twisting Phonons and Breathing Modes in Tube-Terminated Phosphorene Nanoribbons and Their Effects on Thermal Conductivity, XJ Liu and JF Gao and G Zhang and YW Zhang, ADVANCED FUNCTIONAL MATERIALS, 27, 1702776 (2017). (DOI: 10.1002/adfm.201702776) abstract

Distinct Viscoelasticity of Nanoparticle-Tethering Polymers Revealed by Nonequilibrium Molecular Dynamics Simulations, PX Xu and JP Lin and LS Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 28194-28203 (2017). (DOI: 10.1021/acs.jpcc.7b10455) abstract

Insights on the Role of Many-Body Polarization Effects in the Wetting of Graphitic Surfaces by Water, RP Misra and D Blankschtein, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 28166-28179 (2017). (DOI: 10.1021/acs.jpcc.7b08891) abstract

Electropumping of Water in Functionalized Carbon Nanotubes Using Rotating Electric Fields, D Ostler and SK Kannam and PJ Daivis and F Frascoli and BD Todd, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 28158-28165 (2017). (DOI: 10.1021/acs.jpcc.7b08326) abstract

Multiparameter and Parallel Optimization of ReaxFF Reactive Force Field for Modeling the Atomic Layer Deposition of Copper, X Hu and J Schuster and SE Schulz, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 28077-28089 (2017). (DOI: 10.1021/acs.jpcc.7b09948) abstract

Structural origin of hardness decrease in irradiated sodium borosilicate glass, W Yuan and HB Peng and ML Sun and X Du and P Lv and Y Zhao and FF Liu and BT Zhang and XY Zhang and L Chen and TS Wang, JOURNAL OF CHEMICAL PHYSICS, 147, 234502 (2017). (DOI: 10.1063/1.5004220) abstract

Comparison of two protic ionic liquid behaviors in the presence of an electric field using molecular dynamics, NA Mehta and DA Levin, JOURNAL OF CHEMICAL PHYSICS, 147, 234505 (2017). (DOI: 10.1063/1.5001827) abstract

Polymorphic improvement of Stillinger-Weber potential for InGaN, XW Zhou and RE Jones and K Chu, JOURNAL OF APPLIED PHYSICS, 122, 235703 (2017). (DOI: 10.1063/1.5001339) abstract

Anomalous Tensile Detwinning in Twinned Nanowires, GM Cheng and S Yin and TH Chang and G Richter and HJ Gao and Y Zhu, PHYSICAL REVIEW LETTERS, 19, 256101 (2017). (DOI: 10.1103/PhysRevLett.119.256101) abstract

A graphene-like membrane with an ultrahigh water flux for desalination, YG Yan and WS Wang and W Li and KP Loh and J Zhang, NANOSCALE, 9, 18951-18958 (2017). (DOI: 10.1039/c7nr07193k) abstract

Large stretchability and failure mechanism of graphene kirigami under tension, ZJ Hua and Y Zhao and SH Dong and PS Yu and Y Liu and N Wei and JH Zhao, SOFT MATTER, 13, 8930-8939 (2017). (DOI: 10.1039/c7sm01574g) abstract

Crystal phase transition of urea: what governs the reaction kinetics in molecular crystal phase transitions, C Shang and XJ Zhang and ZP Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 32125-32131 (2017). (DOI: 10.1039/c7cp07060h) abstract

Molecular insights into the enhanced rate of CO2 absorption to produce bicarbonate in aqueous 2-amino-2-methyl-1-propanol, HM Stowe and GS Hwang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 32116-32124 (2017). (DOI: 10.1039/c7cp05580c) abstract

Tailoring the dispersion of nanoparticles and the mechanical behavior of polymer nanocomposites by designing the chain architecture, GY Hou and W Tao and J Liu and YY Gao and LQ Zhang and Y Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 32024-32037 (2017). (DOI: 10.1039/c7cp06199d) abstract

The effect of structural modifications on the thermal stability, melting points and ion interactions for a series of tetraaryl- phosphonium- based mesothermal ionic liquids, CA Cassity and B Siu and M Soltani and JL McGeehee and KJ Strickland and M Vo and EA Salter and AC Stenson and A Wierzbicki and KN West and BD Rabideau and JH Davis, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 31560-31571 (2017). (DOI: 10.1039/c7cp06278h) abstract

Ion Pairing and Diffusion in Magnesium Electrolytes Based on Magnesium Borohydride, D Samuel and C Steinhauser and JG Smith and A Kaufman and MD Radin and J Naruse and H Hiramatsu and DJ Siegel, ACS APPLIED MATERIALS & INTERFACES, 9, 43755-43766 (2017). (DOI: 10.1021/acsami.7b15547) abstract

Atomistic study of the solid state inside graphene nanobubbles, E Iakovlev and P Zhilyaev and I Akhatov, SCIENTIFIC REPORTS, 7, 17906 (2017). (DOI: 10.1038/s41598-017-18226-9) abstract

X-ray studies of nanoporous gold: Powder diffraction by large crystals with small holes, M Graf and BND Ngo and J Weissmuller and J Markmann, PHYSICAL REVIEW MATERIALS, 1, 076003 (2017). (DOI: 10.1103/PhysRevMaterials.1.076003) abstract

Mechanism of ion adsorption to aqueous interfaces: Graphene/water vs. air/water, DL McCaffrey and SC Nguyen and SJ Cox and H Weller and AP Alivisatos and PL Geissler and RJ Saykally, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, 13369-13373 (2017). (DOI: 10.1073/pnas.1702760114) abstract

Effective electrostatic interactions in colloid-nanoparticle mixtures, AR Denton, PHYSICAL REVIEW E, 96, 062610 (2017). (DOI: 10.1103/PhysRevE.96.062610) abstract

Prediction of Mechanical Twinning in Magnesium Silicate Post- Perovskite, P Carrez and AM Goryaeva and P Cordier, SCIENTIFIC REPORTS, 7, 17640 (2017). (DOI: 10.1038/s41598-017-18018-1) abstract

Glass-Like Through-Plane Thermal Conductivity Induced by Oxygen Vacancies in Nanoscale Epitaxial La0.5Sr0.5CoO3-delta, XW Wu and J Walter and TL Feng and J Zhu and H Zheng and JF Mitchell and N Biskup and M Varela and XL Ruan and C Leighton and XJ Wang, ADVANCED FUNCTIONAL MATERIALS, 27, 1704233 (2017). (DOI: 10.1002/adfm.201704233) abstract

Thinning Approximation for Two-Dimensional Scattering Patterns from Coarse-Grained Polymer Melts under Shear Flow, K Hagita and T Murashima and H Takano and T Kawakatsu, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 86, 124803 (2017). (DOI: 10.7566/JPSJ.86.124803) abstract

Computational study of precision nitrogen doping on graphene nanoribbon edges, Y Dong and MT Gahl and C Zhang and J Lin, NANOTECHNOLOGY, 28, 505602 (2017). (DOI: 10.1088/1361-6528/aa9727) abstract

Effect of orientation of prismatic dislocation loops on interaction with free surfaces in BCC iron, J Fikar and R Groger and R Schaublin, JOURNAL OF NUCLEAR MATERIALS, 497, 161-165 (2017). (DOI: 10.1016/j.jnucmat.2017.07.032) abstract

Twinning-governed plastic deformation in a thin film of body-centred cubic nanocrystalline ternary alloys at low temperature, J Li and QH Fang and B Liu and Y Liu and C Jiang, JOURNAL OF ALLOYS AND COMPOUNDS, 727, 69-79 (2017). (DOI: 10.1016/j.jallcom.2017.08.115) abstract

Structure and transport at grain boundaries in polycrystalline olivine: An atomic-scale perspective, B Mantisi and N Sator and B Guillot, GEOCHIMICA ET COSMOCHIMICA ACTA, 219, 160-176 (2017). (DOI: 10.1016/j.gca.2017.09.026) abstract

Diameter-dependent elastic properties of carbon nanotube-polymer composites: Emergence of size effects from atomistic-scale simulations, M Malagu and M Goudarzi and A Lyulin and E Benvenuti and A Simone, COMPOSITES PART B-ENGINEERING, 131, 260-281 (2017). (DOI: 10.1016/j.compositesb.2017.07.029) abstract

Molecular dynamics simulations on adhesion of epoxy-silica interface in salt environment, YL Yaphary and ZC Yu and RHW Lam and D Hui and D Lau, COMPOSITES PART B-ENGINEERING, 131, 165-172 (2017). (DOI: 10.1016/j.compositesb.2017.07.038) abstract

MD-based design of SiC/graphene nanocomposites towards better mechanical performance, M Barfmal and A Montazeri, CERAMICS INTERNATIONAL, 43, 17167-17173 (2017). (DOI: 10.1016/j.ceramint.2017.09.140) abstract

Molecular dynamics simulations for responses of nano twinned diamond films under nanoindentation, C Huang and XH Peng and B Yang and YB Zhao and HG Xiang and X Chen and QB Li and T Fu, CERAMICS INTERNATIONAL, 43, 16888-16894 (2017). (DOI: 10.1016/j.ceramint.2017.09.089) abstract

Atomic-level wear behavior of sliding between silica (010) surfaces, M Wang and FL Duan, APPLIED SURFACE SCIENCE, 425, 1168-1175 (2017). (DOI: 10.1016/j.apsusc.2017.07.055) abstract

Hard particle effect on surface generation in nano-cutting, FF Xu and FZ Fang and XD Zhang, APPLIED SURFACE SCIENCE, 425, 1020-1027 (2017). (DOI: 10.1016/j.apsusc.2017.07.089) abstract

An investigation of the adsorption of potassium stearate molecules on diamond-like carbon substrate using molecular dynamics simulation, SS Guo and YZ Cao and JJ Zhang and L Gu and CW Zhang and ZQ Xu and T Sun, APPLIED SURFACE SCIENCE, 425, 384-392 (2017). (DOI: 10.1016/j.apsusc.2017.06.253) abstract

Molecular dynamics simulations of surface oxidation and of surface slip irreversibility under fatigue in oxygen environment, ZX Fan and OH Duparc and M Sauzay and B Diawara and ACT van Duin, JOURNAL OF MATERIALS RESEARCH, 32, 4327-4341 (2017). (DOI: 10.1557/jmr.2017.400) abstract

General application of Tolman's concept of activation energy, H Rafatijo and DL Thompson, JOURNAL OF CHEMICAL PHYSICS, 147, 224111 (2017). (DOI: 10.1063/1.5009751) abstract

Molecular modeling of the microstructure evolution during carbon fiber processing, S Desai and CY Li and TT Shen and A Strachan, JOURNAL OF CHEMICAL PHYSICS, 147, 224705 (2017). (DOI: 10.1063/1.5000911) abstract

Cholesteric and screw-like nematic phases in systems of helical particles, G Cinacchi and A Ferrarini and A Giacometti and HB Kolli, JOURNAL OF CHEMICAL PHYSICS, 147, 224903 (2017). (DOI: 10.1063/1.4996610) abstract

Ordering nanoparticles with polymer brushes, SF Cheng and MJ Stevens and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 147, 224901 (2017). (DOI: 10.1063/1.5006048) abstract

Molecular dynamics simulations of concentration- dependent defect production in Fe-Cr and Fe-Cu alloys, YX Zhang and D Schwen and XM Bai, JOURNAL OF APPLIED PHYSICS, 122, 225902 (2017). (DOI: 10.1063/1.5008757) abstract

Atomistic simulations of carbon diffusion and segregation in liquid silicon, JP Luo and A Alateeqi and LJ Liu and T Sinno, JOURNAL OF APPLIED PHYSICS, 122, 225705 (2017). (DOI: 10.1063/1.5006944) abstract

Local environments of atomic clusters and the effect on dynamics in CuZr metallic glass-forming liquids, FX Li and MZ Li, JOURNAL OF APPLIED PHYSICS, 122, 225103 (2017). (DOI: 10.1063/1.5004262) abstract

Shock wave propagation and spall failure of nanocrystalline Cu/Ta alloys: Effect of Ta in solid-solution, J Chen and MA Tschopp and AM Dongare, JOURNAL OF APPLIED PHYSICS, 122, 225901 (2017). (DOI: 10.1063/1.5001761) abstract

Stability and thermal behavior of molybdenum disulfide nanotubes: Nonequilibrium molecular dynamics simulation using REBO potential, Z Ahadi and MS Lakmehsari and SK Singh and J Davoodi, JOURNAL OF APPLIED PHYSICS, 122, 224303 (2017). (DOI: 10.1063/1.5001383) abstract

Chiral expression from molecular to macroscopic level via pH modulation in terbium coordination polymers, J Huang and HM Ding and Y Xu and D Zeng and H Zhu and DM Zang and SS Bao and YQ Ma and LM Zheng, NATURE COMMUNICATIONS, 8, 2131 (2017). (DOI: 10.1038/s41467-017-02260-2) abstract

Controlling states of water droplets on nanostructured surfaces by design, CQ Zhu and YR Gao and YY Huang and H Li and S Meng and JS Francisco and XC Zeng, NANOSCALE, 9, 18240-18245 (2017). (DOI: 10.1039/c7nr06896d) abstract

Machine learnt bond order potential to model metal-organic (Co-C) heterostructures, B Narayanan and H Chan and A Kinaci and FG Sen and SK Gray and MKY Chan and SKRS Sankaranarayanan, NANOSCALE, 9, 18229-18239 (2017). (DOI: 10.1039/c7nr06038f) abstract

Wrinkling formation in simply-supported graphenes under tension and compression loadings, C Androulidakis and EN Koukaras and MGP Carbone and M Hadjinicolaou and C Galiotis, NANOSCALE, 9, 18180-18188 (2017). (DOI: 10.1039/c7nr06463b) abstract

Joint experimental and theoretical studies of the surprising stability of the aryl pentazole upon noncovalent binding to beta-cyclodextrin, YZ Yang and XF Liu and RB Zhang and SP Pang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 31236-31244 (2017). (DOI: 10.1039/c7cp05783k) abstract

Structuring polymer gels via catalytic reactions, V Hugouvieux and W Kob, SOFT MATTER, 13, 8706-8716 (2017). (DOI: 10.1039/c7sm01814b) abstract

Efficient approach to compute melting properties fully from ab initio with application to Cu, LF Zhu and B Grabowski and J Neugebauer, PHYSICAL REVIEW B, 96, 224202 (2017). (DOI: 10.1103/PhysRevB.96.224202) abstract

Atomic-resolution three-dimensional hydration structures on a heterogeneously charged surface, K Umeda and L Zivanovic and K Kobayashi and J Ritala and H Kominami and P Spijker and AS Foster and H Yamada, NATURE COMMUNICATIONS, 8, 2111 (2017). (DOI: 10.1038/s41467-017-01896-4) abstract

Linking morphology to thermal conductivity in PEDOT: an atomistic investigation, C Genovese and A Antidormi and R Dettori and C Caddeo and A Mattoni and L Colombo and C Melis, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 494002 (2017). (DOI: 10.1088/1361-6463/aa9467) abstract

Driven Translocation of Linked Ring Polymers through a Pore, M Caraglio and E Orlandini and SG Whittington, MACROMOLECULES, 50, 9437-9444 (2017). (DOI: 10.1021/acs.macromol.7b02023) abstract

Quantifying the Fracture Behavior of Brittle and Ductile Thin Films of Semiconducting Polymers, MA Alkhadra and SE Root and KM Hilby and D Rodriquez and F Sugiyama and DJ Lipomi, CHEMISTRY OF MATERIALS, 29, 10139-10149 (2017). (DOI: 10.1021/acs.chemmater.7b03922) abstract

Atomistic Simulation for Local Atomic Structures of Amorphous Ni-P Alloys with Near-Eutectic Compositions, C Peng and Y Li and YH Deng and P Peng, ACTA METALLURGICA SINICA, 53, 1659-1668 (2017). (DOI: 10.11900/0412.1961.2017.00185) abstract

Nanocrystalline nickel-graphene nanoplatelets composite: Superior mechanical properties and mechanics of properties enhancement at the atomistic level, F Yazdandoost and AY Boroujeni and R Mirzaeifar, PHYSICAL REVIEW MATERIALS, 1, 076001 (2017). (DOI: 10.1103/PhysRevMaterials.1.076001) abstract

Atomistic Origins of Ductility Enhancement in Metal Oxide Coated Silicon Nanowires for Li-Ion Battery Anodes, A Gao and S Mukherjee and I Srivastava and M Daly and CV Singh, ADVANCED MATERIALS INTERFACES, 4, 1700920 (2017). (DOI: 10.1002/admi.201700920) abstract

Multiscale Simulation Platform Linking Lithium Ion Battery Electrode Fabrication Process with Performance at the Cell Level, AC Ngandjong and A Rucci and M Maiza and G Shukla and J Vazquez-Arenas and AA Franco, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 5966-5972 (2017). (DOI: 10.1021/acs.jpclett.7b02647) abstract

Molecular Recognition of Ice by Fully Flexible Molecules, PM Naullage and L Lupi and V Molinero, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 26949-26957 (2017). (DOI: 10.1021/acs.jpcc.7b10265) abstract

Many-Body Coarse-Grained Interactions Using Gaussian Approximation Potentials, ST John and G Csanyi, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 10934-10949 (2017). (DOI: 10.1021/acs.jpcb.7b09636) abstract

Removal of Pb(II) Ion Using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study, A Kommu and V Velachi and M Natalia and DS Cordeiro and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 9320-9329 (2017). (DOI: 10.1021/acs.jpca.7b09766) abstract

Effects of nanoparticle heating on the structure of a concentrated aqueous salt solution, JO Sindt and AJ Alexander and PJ Camp, JOURNAL OF CHEMICAL PHYSICS, 147, 214506 (2017). (DOI: 10.1063/1.5002002) abstract

Atomistic simulations of the equation of state and hybridization of liquid carbon at a temperature of 6000 K in the pressure range of 1-25 GPa, VS Dozhdikov and AY Basharin and PR Levashov and DV Minakov, JOURNAL OF CHEMICAL PHYSICS, 147, 214302 (2017). (DOI: 10.1063/1.4999070) abstract

Brittle to ductile transition of metallic glasses induced by embedding spherical nanovoids, BD Zhu and MS Huang and ZH Li, JOURNAL OF APPLIED PHYSICS, 122, 215108 (2017). (DOI: 10.1063/1.4997281) abstract

Structural modification through pressurized sub-T-g annealing of metallic glasses, A Foroughi and H Ashuri and R Tavakoli and M Stoica and D Sopu and J Eckert, JOURNAL OF APPLIED PHYSICS, 122, 215106 (2017). (DOI: 10.1063/1.5004058) abstract

Macroscopic chiral symmetry breaking in monolayers of achiral nonconvex platelets, N Pakalidou and DL Cheung and AJ Masters and C Avendano, SOFT MATTER, 13, 8618-8624 (2017). (DOI: 10.1039/c7sm01840a) abstract

Simulational insights into the mechanical response of prestretched double network filled elastomers, WH Wang and ZY Zhang and T Davris and J Liu and YY Gao and LQ Zhang and AV Lyulin, SOFT MATTER, 13, 8597-8608 (2017). (DOI: 10.1039/c7sm01794d) abstract

Assessing numerical methods for molecular and particle simulation, XC Shang and M Kroger and B Leimkuhler, SOFT MATTER, 13, 8565-8578 (2017). (DOI: 10.1039/c7sm01526g) abstract

Hydrogen bond directed surface dynamics at tactic poly(methyl methacrylate)/water interface, KC Jha and S Bekele and A Dhinojwala and M Tsige, SOFT MATTER, 13, 8556-8564 (2017). (DOI: 10.1039/c7sm01959a) abstract

Molecular dynamics simulation of thermotropic bolaamphiphiles with a swallow-tail lateral chain: formation of cubic network phases, YY Sun and P Padmanabhan and M Misra and FA Escobedo, SOFT MATTER, 13, 8542-8555 (2017). (DOI: 10.1039/c7sm01819c) abstract

Self-assembly in densely grafted macromolecules with amphiphilic monomer units: diagram of states, AA Lazutin and VV Vasilevskaya and AR Khokhlov, SOFT MATTER, 13, 8525-8533 (2017). (DOI: 10.1039/c7sm01560g) abstract

Topological structure and mechanics of glassy polymer networks, RM Elder and TW Sirk, SOFT MATTER, 13, 8392-8401 (2017). (DOI: 10.1039/c7sm01695f) abstract

Atomistic potential for graphene and other sp(2) carbon systems, ZG Fthenakis and G Kalosakas and GD Chatzidakis and C Galiotis and K Papagelis and NN Lathiotakis, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 30925-30932 (2017). (DOI: 10.1039/c7cp06362h) abstract

CO2 activating hydrocarbon transport across nanopore throat: insights from molecular dynamics simulation, YG Yan and ZH Dong and YN Zhang and P Wang and TM Fang and J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 30439-30444 (2017). (DOI: 10.1039/c7cp05759h) abstract

Crystal genes in a marginal glass-forming system of Ni50Zr50, TQ Wen and L Tang and Y Sun and KM Ho and CZ Wang and N Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 30429-30438 (2017). (DOI: 10.1039/c7cp05976k) abstract

Trefoil-Shaped Outer-Sphere Ion Clusters Mediate Lanthanide(III) Ion Transport with Diglycolamide Ligands, DM Brigham and AS Ivanov and BA Moyer and LH Delmau and VS Bryantsev and RJ Ellis, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 17350-17358 (2017). (DOI: 10.1021/jacs.7b07318) abstract

Concurrent La and A-Site Vacancy Doping Modulates the Thermoelectric Response of SrTiO3: Experimental and Computational Evidence, F Azough and SS Jackson and D Ekren and R Freer and M Molinari and SR Yeandel and PM Panchmatia and SC Parker and DH Maldonado and DM Kepaptsoglou and QM Ramasse, ACS APPLIED MATERIALS & INTERFACES, 9, 41988-42000 (2017). (DOI: 10.1021/acsami.7b14231) abstract

Mechanical properties and fracture behaviour of defective phosphorene nanotubes under uniaxial tension, P Liu and QX Pei and W Huang and YW Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 485303 (2017). (DOI: 10.1088/1361-6463/aa8f66) abstract

Mechanical properties and dislocation nucleation in nanocrystals with blunt edges, J Amodeo and K Lizoul, MATERIALS & DESIGN, 135, 223-231 (2017). (DOI: 10.1016/j.matdes.2017.09.009) abstract

Study of structural, mechanical and thermal properties of theta-Fe3C, o-Fe7C3 and h-Fe7C3 phases using molecular dynamics simulations, PS Ghosh and K Ali and A Vineet and A Voleti and A Arya, JOURNAL OF ALLOYS AND COMPOUNDS, 726, 989-1002 (2017). (DOI: 10.1016/j.jallcom.2017.08.058) abstract

Physical aging effects on the dynamic relaxation behavior and mechanical properties of Cu46Zr46Al8 metallic glass, JC Qiao and SD Feng and JM Pelletier and D Crespo and E Pineda and Y Yao, JOURNAL OF ALLOYS AND COMPOUNDS, 726, 195-200 (2017). (DOI: 10.1016/j.jallcom.2017.07.291) abstract

Aggregation-induced emission in lamellar solids of colloidal perovskite quantum wells, J Jagielski and S Kumar and MC Wang and D Scullion and R Lawrence and YT Li and S Yakunin and T Tian and MV Kovalenko and YC Chiu and EJG Santos and SC Lin and CJ Shih, SCIENCE ADVANCES, 3, eaaq0208 (2017). (DOI: 10.1126/sciadv.aaq0208) abstract

A molecular-dynamics study of the tensile deformation and fracture behavior of nanostructured lithium aluminum oxide, Y Yu and YH Shen and GD Zhao and XL Zheng, EPL, 120, 56002 (2017). (DOI: 10.1209/0295-5075/120/56002) abstract

Effect of water content on the thermal degradation of amorphous polyamide 6,6: A collective variable-driven hyperdynamics study, B Arash and BJ Thijsse and A Pecenko and A Simone, POLYMER DEGRADATION AND STABILITY, 146, 260-266 (2017). (DOI: 10.1016/j.polymdegradstab.2017.10.019) abstract

Tensile deformation of semi-crystalline polymers by molecular dynamics simulation, SW Deng, IRANIAN POLYMER JOURNAL, 26, 903-911 (2017). (DOI: 10.1007/s13726-017-0577-2) abstract

Thermal Transport in Soft PAAm Hydrogels, N Tang and Z Peng and RL Guo and M An and XD Chen and XB Li and N Yang and JF Zang, POLYMERS, 9, 688 (2017). (DOI: 10.3390/polym9120688) abstract

Molecular Dynamics Investigation on Coke Ash Behavior in the High- Temperature Zones of a Blast Furnace: Influence of Alkalis, KJ Li and R Khanna and JL Zhang and M Bouhadja and MM Sun and M Barati and ZJ Liu and CV Singh, ENERGY & FUELS, 31, 13466-13474 (2017). (DOI: 10.1021/acs.energyfuels.7b02795) abstract

Plastic Deformation of Pressured Metallic Glass, Y Cheng and CX Peng and ZT Zhang and PF Wang and SZ Yuan and L Wang, MATERIALS, 10, 1361 (2017). (DOI: 10.3390/ma10121361) abstract

Dissolution of Monocrystalline Silicon Nanomembranes and Their Use as Encapsulation Layers and Electrical Interfaces in Water-Soluble Electronics, YK Lee and KJ Yu and EM Song and AB Farimani and F Vitale and ZQ Xie and Y Yoon and Y Kim and A Richardson and HW Luan and YX Wu and X Xie and TH Lucas and K Crawford and YF Mei and X Feng and YG Huang and B Litt and NR Aluru and L Yin and JA Rogers, ACS NANO, 11, 12562-12572 (2017). (DOI: 10.1021/acsnano.7b06697) abstract

Wrinkle-Free Single-Crystal Graphene Wafer Grown on Strain-Engineered Substrates, B Deng and ZQ Pang and SL Chen and X Li and CX Meng and JY Li and MX Liu and JX Wu and Y Qi and WH Dang and H Yang and YF Zhang and J Zhang and N Kang and HQ Xu and Q Fu and XH Qiu and P Gao and YJ Wei and ZF Liu and HL Peng, ACS NANO, 11, 12337-12345 (2017). (DOI: 10.1021/acsnano.7b06196) abstract

Line tensions of galena (001) and sphalerite (110) surfaces: A molecular dynamics study, MH Anvari and QX Liu and ZH Xu and P Choi, JOURNAL OF MOLECULAR LIQUIDS, 248, 634-642 (2017). (DOI: 10.1016/j.molliq.2017.10.037) abstract

Frequency-dependent hydrodynamic interaction between two solid spheres, G Jung and F Schmid, PHYSICS OF FLUIDS, 29, 126101 (2017). (DOI: 10.1063/1.5001565) abstract

Anomalous characteristics of pore formation in Graphene induced by Si- nanoparticle bombardment, JH Park and R Murugesan and J Lee and NR Aluru, MRS COMMUNICATIONS, 7, 840-847 (2017). (DOI: 10.1557/mrc.2017.123) abstract

Learning the deformation mechanism of poly(vinylidine fluoride-co- chlorotrifluoroethylene): an insight into strain-induced microstructure evolution via molecular dynamics, LY Wang and J Ma and XD He and H Ke and J Liu and CY Zhang, JOURNAL OF MOLECULAR MODELING, 23, 361 (2017). (DOI: 10.1007/s00894-017-3529-z) abstract

ChIMES: A Force Matched Potential with Explicit Three-Body Interactions for Molten Carbon, RK Lindsey and LE Fried and N Goldman, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 6222-6229 (2017). (DOI: 10.1021/acs.jctc.7b00867) abstract

Conditional Reversible Work Coarse-Grained Models of Molecular Liquids with Coulomb Electrostatics - A Proof of Concept Study on Weakly Polar Organic Molecules, G Deichmann and NFA van der Vegt, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 6158-6166 (2017). (DOI: 10.1021/acs.jctc.7b00611) abstract

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex, AO Dohn and EO Jonsson and G Levi and JJ Mortensen and O Lopez-Acevedo and KS Thygesen and KW Jacobsen and J Ulstrup and NE Henriksen and KB Moller and H Jonsson, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 6010-6022 (2017). (DOI: 10.1021/acs.jctc.7b00621) abstract

Influence of Dielectric Constant on Ionic Transport in Polyether-Based Electrolytes, BK Wheatle and JR Keith and S Mogurampelly and NA Lynd and V Ganesan, ACS MACRO LETTERS, 6, 1362-1367 (2017). (DOI: 10.1021/acsmacrolett.7b00810) abstract

Atomistic simulations of nanocrystalline U-0.5Th0.5O2 solid solution under uniaxial tension, HX Xiao and XM Wang and CS Long and XF Tian and H Wang, NUCLEAR ENGINEERING AND TECHNOLOGY, 49, 1733-1739 (2017). (DOI: 10.1016/j.net.2017.07.024) abstract

Molecular Insights into Early Nuclei and Interfacial Mismatch during Vapor Deposition of Hybrid Perovskites on Titanium Dioxide Substrate, JF Wang and LL Zhao and MC Wang and SC Lin, CRYSTAL GROWTH & DESIGN, 17, 6201-6211 (2017). (DOI: 10.1021/acs.cgd.7b00626) abstract

Dislocations penetrating an Al/Si interface, ZB Zhang and HM Urbassek, AIP ADVANCES, 7, 125119 (2017). (DOI: 10.1063/1.5008886) abstract

Phonon optimized interatomic potential for aluminum, MG Muraleedharan and A Rohskopf and V Yang and A Henry, AIP ADVANCES, 7, 125022 (2017). (DOI: 10.1063/1.5003158) abstract

Metallic glass-based chiral nanolattice: Light weight, auxeticity, and superior mechanical properties, ZD Sha and CM She and GK Xu and QX Pei and ZS Liu and TJ Wang and HJ Gao, MATERIALS TODAY, 20, 569-576 (2017). (DOI: 10.1016/j.mattod.2017.10.001) abstract

Dislocation and Structural Studies at Metal-Metallic Glass Interface at Low Temperature, P Gupta and N Yedla, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 26, 5694-5704 (2017). (DOI: 10.1007/s11665-017-3026-7) abstract

Elastic crack propagation model for crystalline solids using a self- consistent coupled atomistic-continuum framework, S Ghosh and JX Zhang, INTERNATIONAL JOURNAL OF FRACTURE, 208, 171-189 (2017). (DOI: 10.1007/s10704-017-0232-0) abstract

Control of electro-osmotic flow by mixed polymer brushes: Molecular dynamics simulations, G Yan and QQ Cao and JT Xin and F Luo and LQ Zhu, POLYMER ENGINEERING AND SCIENCE, 57, 1293-1300 (2017). (DOI: 10.1002/pen.24510) abstract

Void-shape effects on strength properties of nanoporous materials, S Brach and S Cherubini and D Kondo and G Vairo, MECHANICS RESEARCH COMMUNICATIONS, 86, 11-17 (2017). (DOI: 10.1016/j.mechrescom.2017.10.009) abstract

Second nearest-neighbor modified embedded-atom method interatomic potentials for the Pt-M (M = Al, Co, Cu, Mo, Ni, Ti, V) binary systems, JS Kim and D Seol and J Ji and HS Jang and Y Kim and BJ Lee, CALPHAD- COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 59, 131-141 (2017). (DOI: 10.1016/j.calphad.2017.09.005) abstract

Molecular dynamics study of plastic deformation mechanism in Cu/Ag multilayers, YY Tian and J Li and ZY Hu and ZP Wang and QH Fang, CHINESE PHYSICS B, 26, 126802 (2017). (DOI: 10.1088/1674-1056/26/12/126802) abstract

Mechanical behavior enhancement of defective graphene sheet employing boron nitride coating via atomistic study, AR Setoodeh and H Badjian, MATERIALS RESEARCH EXPRESS, 4, 125019 (2017). (DOI: 10.1088/2053-1591/aa9ac2) abstract

Interface structure and contact melting in AgCu eutectic. A molecular dynamics study, O Bystrenko and V Kartuzov, MATERIALS RESEARCH EXPRESS, 4, 126503 (2017). (DOI: 10.1088/2053-1591/aa9b63) abstract

Effect of Nematic Ordering on the Elasticity and Yielding in Disordered Polymeric Solids, A Giuntoli and N Calonaci and S Bernini and D Leporini, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 1760-1769 (2017). (DOI: 10.1002/polb.24425) abstract

Influence of Side Chain Linker Length on Ion-Transport Properties of Polymeric Ionic Liquids, JR Keith and S Mogurampelly and BK Wheatle and V Ganesan, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 1718-1723 (2017). (DOI: 10.1002/polb.24440) abstract

Negative In-Plane Poisson's Ratio for Single Layer Black Phosphorus: An Atomistic Simulation Study, DT Ho and VH Ho and HS Park and SY Kim, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 254, 1700285 (2017). (DOI: 10.1002/pssb.201700285) abstract

Structural responses of metallic glasses under neutron irradiation, L Yang and HY Li and PW Wang and SY Wu and GQ Guo and B Liao and QL Guo and XQ Fan and P Huang and HB Lou and FM Guo and QS Zeng and T Sun and Y Ren and LY Chen, SCIENTIFIC REPORTS, 7, 16739 (2017). (DOI: 10.1038/s41598-017-17099-2) abstract

A method to perform modulated structure studies using the program ZMC, EJ Chan and DJ Goossens, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 50, 1834-1843 (2017). (DOI: 10.1107/S1600576717015023) abstract

An atomistic study of the deformation behavior of tungsten nanowires, SZ Xu and YQ Su and DK Chen and LL Li, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 123, 788 (2017). (DOI: 10.1007/s00339-017-1414-3) abstract

Discrete simulation of granular and particle-fluid flows: from fundamental study to engineering application, W Ge and LM Wang and J Xu and FG Chen and GZ Zhou and LQ Lu and Q Chang and JH Li, REVIEWS IN CHEMICAL ENGINEERING, 33, 551-623 (2017). (DOI: 10.1515/revce-2015-0079) abstract

Modelling the deposition process on the CdTe/CdS interface, M Yu and SD Kenny, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 412, 66-70 (2017). (DOI: 10.1016/j.nimb.2017.09.012) abstract

Supramolecular heterostructures formed by sequential epitaxial deposition of two-dimensional hydrogen-bonded arrays, VV Korolkov and M Baldoni and K Watanabe and T Taniguchi and E Besley and PH Beton, NATURE CHEMISTRY, 9, 1191-1197 (2017). (DOI: 10.1038/NCHEM.2824) abstract

Simulations of micron-scale fracture using atomistic-based boundary element method, XJ Wu and XT Li, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 085008 (2017). (DOI: 10.1088/1361-651X/aa8fac) abstract

ATK-ForceField: a new generation molecular dynamics software package, J Schneider and J Hamaekers and ST Chill and S Smidstrup and J Bulin and R Thesen and A Blom and K Stokbro, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 085007 (2017). (DOI: 10.1088/1361-651X/aa8ff0) abstract

Directional dependence of the threshold displacement energies in metal oxides, BJ Cowen and MS El-Genk, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 085009 (2017). (DOI: 10.1088/1361-651X/aa9193) abstract

Deformation behaviors of three-dimensional graphene honeycombs under out-of-plane compression: Atomistic simulations and predictive modeling, FC Meng and C Chen and DY Hu and J Song, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 109, 241-251 (2017). (DOI: 10.1016/j.jmps.2017.09.003) abstract

A cohesive-frictional force field (CFFF) for colloidal calcium- silicate-hydrates, SD Palkovic and S Yip and O Buyukozturk, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 109, 160-177 (2017). (DOI: 10.1016/j.jmps.2017.08.012) abstract

Multi-scale modeling of thermal conductivity of SiC-reinforced aluminum metal matrix composite, XY Dong and YC Shin, JOURNAL OF COMPOSITE MATERIALS, 51, 3941-3953 (2017). (DOI: 10.1177/0021998317695873) abstract

From cellulose to kerogen: molecular simulation of a geological process, L Atmani and C Bichara and RJM Pellenq and H Van Damme and ACT van Duin and Z Raza and LA Truflandier and A Obliger and PG Kralert and FJ Ulm and JM Leyssale, CHEMICAL SCIENCE, 8, 8325-8335 (2017). (DOI: 10.1039/c7sc03466k) abstract

Quantifying adhesion of ultra-thin multi-layer DLC coatings to Ni and Si substrates using shear, tension, and nanoscratch molecular dynamics simulations, MR Price and B Raeymaekers, ACTA MATERIALIA, 141, 317-326 (2017). (DOI: 10.1016/j.actamat.2017.09.031) abstract

Interface-controlled creep in metallic glass composites, C Kalcher and T Brink and J Rohrer and A Stukowski and K Albe, ACTA MATERIALIA, 141, 251-260 (2017). (DOI: 10.1016/j.actamat.2017.08.058) abstract

Nanoscale origin of the thermo-mechanical behavior of clays, L Brochard and T Honorio and M Vandamme and M Bornert and M Peigney, ACTA GEOTECHNICA, 12, 1261-1279 (2017). (DOI: 10.1007/s11440-017-0596-3) abstract

Computational study of the properties of silicon thin films on graphite, AE Galashev and KA Ivanichkina, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 91, 2448-2452 (2017). (DOI: 10.1134/S003602441712007X) abstract

Nanoscale dislocation shear loops at static equilibrium and finite temperature, K Dang and L Capolungo and DE Spearot, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 085014 (2017). (DOI: 10.1088/1361-651X/aa9390) abstract

Thermal Fluctuations as a Computational Microscope for Studying Crystalline Interfaces: A Mechanistic Perspective, DK Chen and Y Kulkarni, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 84, 121001 (2017). (DOI: 10.1115/1.4037885) abstract

Fluid heating in a nano-scale Poiseuille flow: A non-equilibrium molecular dynamics study, F Faraji and A Rajabpour, CURRENT APPLIED PHYSICS, 17, 1646-1654 (2017). (DOI: 10.1016/j.cap.2017.09.008) abstract

Buckling Behavior of Carbon Nanotubes Functionalized with Carbene under Physical Adsorption of Polymer Chains: a Molecular Dynamics Study, S Ajori and S Haghighi and R Ansari, BRAZILIAN JOURNAL OF PHYSICS, 47, 606-616 (2017). (DOI: 10.1007/s13538-017-0528-6) abstract

Correlating Molecular Structure to the Behavior of Linear Styrene- Butadiene Viscosity Modifiers, US Ramasamy and M Len and A Martini, TRIBOLOGY LETTERS, 65, 147 (2017). (DOI: 10.1007/s11249-017-0926-5) abstract

Reinforcement of nanoglasses by interface strengthening, C Kalcher and O Adjaoud and J Rohrer and A Stukowski and K Albe, SCRIPTA MATERIALIA, 141, 115-119 (2017). (DOI: 10.1016/j.scriptamat.2017.08.00) abstract

Crystallization kinetics in AlxCrCoFeNi (0 <= x <= 40) high-entropy alloys, A Sharma and SA Deshmukh and PK Liaw and G Balasubramanian, SCRIPTA MATERIALIA, 141, 54-57 (2017). (DOI: 10.1016/j.scriptamat.2017.07.024) abstract

Size-dependent melting modes and behaviors of Ag nanoparticles: a molecular dynamics study, TS Liang and DJ Zhou and ZH Wu and PP Shi, NANOTECHNOLOGY, 28, 485704 (2017). (DOI: 10.1088/1361-6528/aa92ac) abstract

Role of MOF surface defects on the microscopic structure of MOF/polymer interfaces: A computational study of the ZIF-8/PIMs systems, R Semino and NA Ramsahye and A Ghoufi and G Maurin, MICROPOROUS AND MESOPOROUS MATERIALS, 254, 184-191 (2017). (DOI: 10.1016/j.micromeso.2017.02.031) abstract

Graphene engendered 2-D structural morphology of aluminium atoms: Molecular dynamics simulation study, S Kumar, MATERIALS CHEMISTRY AND PHYSICS, 202, 329-339 (2017). (DOI: 10.1016/j.matchemphys.2017.09.043) abstract

Effect of loading direction and defects on the strength and fracture behavior of biphenylene based graphene monolayer, N Yedla and P Gupta and TY Ng and KR Geethalakshmi, MATERIALS CHEMISTRY AND PHYSICS, 202, 127-135 (2017). (DOI: 10.1016/j.matchemphys.2017.09.016) abstract

First-principles study of new X-graphene and Y-graphene polymorphs generated by the two stage strategy, M Mazdziarz and A Mrozek and W Kus and T Burczynski, MATERIALS CHEMISTRY AND PHYSICS, 202, 7-14 (2017). (DOI: 10.1016/j.matchemphys.2017.08.066) abstract

Molecular dynamics simulation on the local density distribution and solvation structure of supercritical CO2 around naphthalene, TJ Yoon and MY Ha and WB Lee and YW Lee, JOURNAL OF SUPERCRITICAL FLUIDS, 130, 364-372 (2017). (DOI: 10.1016/j.supflu.2017.07.012) abstract

Thermodynamics of the melting process in Au nano-clusters: Phenomenology, energy, entropy and quasi-chemical modeling, DS Bertoldi and EN Millan and AF Guillermet, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 111, 286-293 (2017). (DOI: 10.1016/j.jpcs.2017.08.010) abstract

Dislocation core structures of tungsten with dilute solute hydrogen, YN Wang and QL Li and CL Li and GG Shu and B Xu and W Liu, JOURNAL OF NUCLEAR MATERIALS, 496, 362-366 (2017). (DOI: 10.1016/j.jnucmat.2017.09.019) abstract

Helium bubbles aggravated defects production in self-irradiated copper, FC Wu and YB Zhu and Q Wu and XZ Li and P Wang and HA Wu, JOURNAL OF NUCLEAR MATERIALS, 496, 265-273 (2017). (DOI: 10.1016/j.jnucmat.2017.09.042) abstract

Bubble evolution in Kr-irradiated UO2 during annealing, L He and XM Bai and J Pakarinen and BJ Jaques and J Gan and AT Nelson and A El-Azab and TR Allen, JOURNAL OF NUCLEAR MATERIALS, 496, 242-250 (2017). (DOI: 10.1016/j.jnucmat.2017.09.036) abstract

Molecular dynamics analysis on axial buckling of functionalized carbon nanotubes in thermal environment, F Mehralian and YT Beni, JOURNAL OF MOLECULAR MODELING, 23, 330 (2017). (DOI: 10.1007/s00894-017-3505-7) abstract

Identifying deformation mechanisms in molecular dynamics simulations of laser shocked matter, TG White and A Tikku and MFA Silva and G Gregori and A Higginbotham and DE Eakins, JOURNAL OF COMPUTATIONAL PHYSICS, 350, 16-24 (2017). (DOI: 10.1016/j.jcp.2017.08.040) abstract

A molecular dynamics approach of the role of carbon nanotube diameter on thermal interfacial resistance through vibrational mismatch analysis, A Sarode and Z Ahmed and P Basarkar and A Bhargav and D Banerjee, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 122, 33-38 (2017). (DOI: 10.1016/j.ijthermalsci.2017.08.011) abstract

Molecular dynamics study of octane condensation coefficient at room temperature, EK Iskrenova and SS Patnaik, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 115, 474-481 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.07.064) abstract

Dislocation dynamics in Al0.1CoCrFeNi high-entropy alloy under tensile loading, A Sharma and G Balasubramanian, INTERMETALLICS, 91, 31-34 (2017). (DOI: 10.1016/j.intermet.2017.08.004) abstract

Martensitic transformation to monoclinic phase in bulk B2-CuZr, N Amigo and M Sepulveda-Macias and G Gutierrez, INTERMETALLICS, 91, 16-21 (2017). (DOI: 10.1016/j.intermet.2017.08.003) abstract

Anisotropy of contact networks in granular media and its influence on mobilised internal friction, A Sufian and AR Russell and AJ Whittle, GEOTECHNIQUE, 67, 1067-1080 (2017). (DOI: 10.1680/jgeot.16.P.170) abstract

ms2: A molecular simulation tool for thermodynamic properties, release 3.0, G Rutkai and A Koster and G Guevara-Carrion and T Janzen and M Schappals and CW Glass and M Bernreuther and A Wafai and S Stephan and M Kohns and S Reiser and S Deublein and M Horsch and H Hasse and J Vrabec, COMPUTER PHYSICS COMMUNICATIONS, 221, 343-351 (2017). (DOI: 10.1016/j.cpc.2017.07.025) abstract

A highly scalable particle tracking algorithm using partitioned global address space (PGAS) programming for extreme-scale turbulence simulations, D Buaria and PK Yeung, COMPUTER PHYSICS COMMUNICATIONS, 221, 246-258 (2017). (DOI: 10.1016/j.cpc.2017.08.022) abstract

DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations, A Carreras and A Togo and I Tanaka, COMPUTER PHYSICS COMMUNICATIONS, 221, 221-234 (2017). (DOI: 10.1016/j.cpc.2017.08.017) abstract

Mechanical properties and failure behavior of hexagonal boron nitride sheets with nano-cracks, N Li and N Ding and S Qu and L Liu and WM Guo and CML Wu, COMPUTATIONAL MATERIALS SCIENCE, 140, 356-366 (2017). (DOI: 10.1016/j.commatsci.2017.09.011) abstract

Creation of models and parametrization of a classical force field for amorphous Al2O3/water interfaces based on Density Functional Theory, S Lid and S Koppen and LC Ciacchi, COMPUTATIONAL MATERIALS SCIENCE, 140, 307-314 (2017). (DOI: 10.1016/j.commatsci.2017.09.003) abstract

CO2/N-2 separation via multilayer nanoslit graphene oxide membranes: Molecular dynamics simulation study, P Wang and W Li and CC Du and X Zheng and XL Sun and YG Yan and J Zhang, COMPUTATIONAL MATERIALS SCIENCE, 140, 284-289 (2017). (DOI: 10.1016/j.commatsci.2017.09.010) abstract

Effect of high pressure on the formation and evolution of clusters during the rapid solidification of zirconium melts, DD Wen and YH Deng and J Liu and Z Tian and P Peng, COMPUTATIONAL MATERIALS SCIENCE, 140, 275-283 (2017). (DOI: 10.1016/j.commatsci.2017.07.040) abstract

Influence of structural Al and Si vacancies on the interaction of kaolinite basal surfaces with alkali cations: A molecular dynamics study, ZN Khorshidi and XL Tan and Q Liu and P Choi, COMPUTATIONAL MATERIALS SCIENCE, 140, 267-274 (2017). (DOI: 10.1016/j.commatsci.2017.09.004) abstract

Slower icosahedral cluster rejuvenation drives the brittle-to-ductile transition in nanoscale metallic glasses, JG Yu and MC Wangy and SC Lin, COMPUTATIONAL MATERIALS SCIENCE, 140, 235-243 (2017). (DOI: 10.1016/j.commatsci.2017.08.038) abstract

Comparison of different interatomic potentials for MD simulations of AlN, HG Xiang and HT Li and XH Peng, COMPUTATIONAL MATERIALS SCIENCE, 140, 113-120 (2017). (DOI: 10.1016/j.commatsci.2017.08.042) abstract

Modeling of glycidoxypropyltrimethoxy silane compositions using molecular dynamics simulations, SC Chowdhury and RM Elder and TW Sirk and ACT van Duin and JW Gillespie, COMPUTATIONAL MATERIALS SCIENCE, 140, 82-88 (2017). (DOI: 10.1016/j.commatsci.2017.08.033) abstract

cemff: A force field database for cementitious materials including validations, applications and opportunities, RK Mishra and AK Mohamed and D Geissbuhler and H Manzano and T Jamil and R Shahsavari and AG Kalinichev and S Galmarini and L Tao and H Heinz and R Pellenq and ACT van Duin and SC Parker and RJ Flatt and P Bowen, CEMENT AND CONCRETE RESEARCH, 102, 68-89 (2017). (DOI: 10.1016/j.cemconres.2017.09.003) abstract

Hierarchical-structure induced adjustable deformation of super carbon nanotubes with radial shrinkage up to 66%, X Shi and XQ He and LF Wang and LG Sun, CARBON, 125, 289-298 (2017). (DOI: 10.1016/j.carbon.2017.09.053) abstract

Unraveling the influence of grain boundaries on the mechanical properties of polycrystalline carbon nanotubes, AR Alian and SA Meguid and SI Kundalwal, CARBON, 125, 180-188 (2017). (DOI: 10.1016/j.carbon.2017.09.056) abstract

Giant fullerene formation through thermal treatment of fullerene soot, JW Martin and GJ McIntosh and R Arul and RN Oosterbeek and M Kraft and T Sohnel, CARBON, 125, 132-138 (2017). (DOI: 10.1016/j.carbon.2017.09.045) abstract

Atomistic simulations of nanoscale crack-vacancy interaction in graphene, MAN Dewapriya and SA Meguid, CARBON, 125, 113-131 (2017). (DOI: 10.1016/j.carbon.2017.09.015) abstract

Lateral force modulation by moire superlattice structure: Surfing on periodically undulated graphene sheets, J Liu and S Zhang and QY Li and XQ Feng and ZF Di and C Ye and YL Dong, CARBON, 125, 76-83 (2017). (DOI: 10.1016/j.carbon.2017.09.028) abstract

Solute softening and defect generation during prismatic slip in magnesium alloys, P Yi and RC Cammarata and ML Falk, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 085001 (2017). (DOI: 10.1088/1361-651X/aa87fc) abstract

Meeting the Contact-Mechanics Challenge, MH Muser and WB Dapp and R Bugnicourt and P Sainsot and N Lesaffre and TA Lubrecht and BNJ Persson and K Harris and A Bennett and K Schulze and S Rohde and P Ifju and WG Sawyer and T Angelini and HA Esfahani and M Kadkhodaei and S Akbarzadeh and JJ Wu and G Vorlaufer and A Vernes and S Solhjoo and AI Vakis and RL Jackson and Y Xu and J Streator and A Rostami and D Dini and S Medina and G Carbone and F Bottiglione and L Afferrante and J Monti and L Pastewka and MO Robbins and JA Greenwood, TRIBOLOGY LETTERS, 65, 118 (2017). (DOI: 10.1007/s11249-017-0900-2) abstract

Towards the generalization of membrane structure-property relationship of polyimides and copolyimides: A group contribution study, S Velioglu and SB Tantekin-Ersolmaz and JW Chew, JOURNAL OF MEMBRANE SCIENCE, 543, 233-254 (2017). (DOI: 10.1016/j.memsci.2017.08.042) abstract

Nanoscale deformation and friction characteristics of atomically thin WSe2 and heterostructure using nanoscratch and Raman spectroscopy, P Manimunda and Y Nakanishi and YM Jaques and S Susarla and CF Woellner and S Bhowmick and SAS Asif and DS Galvao and CS Tiwary and PM Ajayan, 2D MATERIALS, 4, 045005 (2017). (DOI: 10.1088/2053-1583/aa8475) abstract

Graphene nanoribbons on gold: understanding superlubricity and edge effects, L Gigli and N Manini and A Benassi and E Tosatti and A Vanossi and R Guerra, 2D MATERIALS, 4, 045003 (2017). (DOI: 10.1088/2053-1583/aa7fdf) abstract

Hydrophobic Solvation of Gases (CO2, CH4, H-2, Noble Gases) in Clay Interlayer Nanopores, G Gadikota and B Dazas and G Rother and MC Cheshire and IC Bourg, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 26539-26550 (2017). (DOI: 10.1021/acs.jpcc.7b09768) abstract

Swelling Pressure in Systems with Na-Montmorillonite and Neutral Surfaces: A Molecular Dynamics Study, YW Hsiao and M Hedstrom, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 26414-26423 (2017). (DOI: 10.1021/acs.jpcc.7b09496) abstract

Segregation-affected yielding and stability in nanotwinned silver by microalloying, X Ke and F Sansoz, PHYSICAL REVIEW MATERIALS, 1, 063604 (2017). (DOI: 10.1103/PhysRevMaterials.1.063604) abstract

Reaction Mechanism of Area-Selective Atomic Layer Deposition for Al2O3 Nanopatterns, S Seo and BC Yeo and SS Han and CM Yoon and JY Yang and J Yoon and C Yoo and HJ Kim and YB Lee and SJ Lee and JM Myoung and HBR Lee and WH Kim and IK Oh and H Kim, ACS APPLIED MATERIALS & INTERFACES, 9, 41607-41617 (2017). (DOI: 10.1021/acsami.7b13365) abstract

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Tuning thermal conductance of CNT interface junction via stretching and atomic bonding, DM Liao and W Chen and JC Zhang and YN Yue, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 475302 (2017). (DOI: 10.1088/1361-6463/aa8ff8) abstract

Grain Boundary Contributions to Li-Ion Transport in the Solid Electrolyte Li7La3Zr2O12 (LLZO), S Yu and DJ Siegel, CHEMISTRY OF MATERIALS, 29, 9639-9647 (2017). (DOI: 10.1021/acs.chemmater.7b02805) abstract

Water liquid-vapor interface subjected to various electric fields: A molecular dynamics study, M Nikzad and AR Azimian and M Rezaei and S Nikzad, JOURNAL OF CHEMICAL PHYSICS, 147, 204701 (2017). (DOI: 10.1063/1.4985875) abstract

Nucleation mechanism of clathrate hydrates of water-soluble guest molecules, RS DeFever and S Sarupria, JOURNAL OF CHEMICAL PHYSICS, 147, 204503 (2017). (DOI: 10.1063/1.4996132) abstract

Intrusion and extrusion of water in hydrophobic nanopores, A Tinti and A Giacomello and Y Grosu and CM Casciola, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, E10266-E10273 (2017). (DOI: 10.1073/pnas.1714796114) abstract

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Effects of various conditions in cold-welding of copper nanowires: A molecular dynamics study, HJ Zhou and WP Wu and RN Wu and GM Hu and R Xia, JOURNAL OF APPLIED PHYSICS, 122, 204303 (2017). (DOI: 10.1063/1.5004050) abstract

Molecular rigidity and enthalpy-entropy compensation in DNA melting, F Vargas-Lara and FW Starr and JF Douglas, SOFT MATTER, 13, 8309-8330 (2017). (DOI: 10.1039/c7sm01220a) abstract

Effects of oxidation on the plasmonic properties of aluminum nanoclusters, OA Douglas-Gallardo and GJ Soldano and MM Mariscal and CG Sanchez, NANOSCALE, 9, 17471-17480 (2017). (DOI: 10.1039/c7nr04904h) abstract

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Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes, HV Guzman and C Junghans and K Kremer and T Stuehn, PHYSICAL REVIEW E, 96, 053311 (2017). (DOI: 10.1103/PhysRevE.96.053311) abstract

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A high-throughput computing procedure for predicting vapor-liquid equilibria of binary mixtures - Using carbon dioxide and n-alkanes as examples, FL Cao and Z Gong and YZ Wu and H Sun, FLUID PHASE EQUILIBRIA, 452, 58-68 (2017). (DOI: 10.1016/j.fluid.2017.08.021) abstract

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Interlayer Coupling Behaviors of Boron Doped Multilayer Graphene, GR Wang and XL Li and YL Wang and ZY Zheng and ZH Dai and XY Qi and LQ Liu and ZH Cheng and ZP Xu and PH Tan and Z Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 26034-26043 (2017). (DOI: 10.1021/acs.jpcc.7b05771) abstract

Computational Insight into Calcium-Sulfate Ion Pair Formation, EH Byrne and P Raiteri and JD Gale, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 25956-25966 (2017). (DOI: 10.1021/acs.jpcc.7b09820) abstract

Suppressing Nanoscale Wear by Graphene/Graphene Interfacial Contact Architecture: A Molecular Dynamics Study, Q Xu and X Li and J Zhang and YZ Hu and H Wang and TB Ma, ACS APPLIED MATERIALS & INTERFACES, 9, 40959-40968 (2017). (DOI: 10.1021/acsami.7b11133) abstract

Complex Phase Behavior and Network Characteristics of Midblock-Solvated Triblock Copolymers as Physically Cross-Linked Soft Materials, S Woloszczuk and MO Tuhin and SR Gade and MA Pasquinelli and M Banaszak and RJ Spontak, ACS APPLIED MATERIALS & INTERFACES, 9, 39940-39944 (2017). (DOI: 10.1021/acsami.7b14298) abstract

Comparing the Aggregation Free Energy Landscapes of Amyloid Beta(1-42) and Amyloid Beta(1-40), WH Zheng and MY Tsai and PG Wolynes, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 16666-16676 (2017). (DOI: 10.1021/jacs.7b08089) abstract

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Advanced capabilities for materials modelling with QUANTUM ESPRESSO, P Giannozzi and O Andreussi and T Brumme and O Bunau and MB Nardelli and M Calandra and R Car and C Cavazzoni and D Ceresoli and M Cococcioni and N Colonna and I Carnimeo and A Dal Corso and S de Gironcoli and P Delugas and RA DiStasio and A Ferretti and A Floris and G Fratesi and G Fugallo and R Gebauer and U Gerstmann and F Giustino and T Gorni and J Jia and M Kawamura and HY Ko and A Kokalj and E Kucukbenli and M Lazzeri and M Marsili and N Marzari and F Mauri and NL Nguyen and HV Nguyen and A Otero-de-la-Roza and L Paulatto and S Ponce and D Rocca and R Sabatini and B Santra and M Schlipf and AP Seitsonen and A Smogunov and I Timrov and T Thonhauser and P Umari and N Vast and X Wu and S Baroni, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 465901 (2017). (DOI: 10.1088/1361-648X/aa8f79) abstract

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On the formation of potential polymer-nanotube blends by liquid-solid phase separation, H Li and ML Minus, POLYMER, 131, 179-192 (2017). (DOI: 10.1016/j.polymer.2017.10.034) abstract

Simulations of water nano-confined between corrugated planes, J Zubeltzu and E Artacho, JOURNAL OF CHEMICAL PHYSICS, 147, 194509 (2017). (DOI: 10.1063/1.5011468) abstract

Extraction of effective solid-liquid interfacial free energies for full 3D solid crystallites from equilibrium MD simulations, LA Zepeda-Ruiz and B Sadigh and AA Chernov and T Haxhimali and A Samanta and T Oppelstrup and S Hamel and LX Benedict and JL Belof, JOURNAL OF CHEMICAL PHYSICS, 147, 194704 (2017). (DOI: 10.1063/1.4997595) abstract

Immature HIV-1 lattice assembly dynamics are regulated by scaffolding from nucleic acid and the plasma membrane, AJ Pak and JMA Grime and P Sengupta and AK Chen and AEP Durumeric and A Srivastava and M Yeager and JAG Briggs and J Lippincott-Schwartz and GA Voth, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, E10056-E10065 (2017). (DOI: 10.1073/pnas.1706600114) abstract

Influence of supporting amorphous carbon film thickness on measured strain variation within a nanoparticle, M Settem and P Rajak and M Islam and S Bhattacharyya, NANOSCALE, 9, 17054-17062 (2017). (DOI: 10.1039/c7nr04334a) abstract

Atomistic simulations of contact area and conductance at nanoscale interfaces, XL Hu and A Martini, NANOSCALE, 9, 16852-16857 (2017). (DOI: 10.1039/c7nr05326f) abstract

String-like collective motion and diffusion in the interfacial region of ice, XY Wang and XH Tong and H Zhang and JF Douglas, JOURNAL OF CHEMICAL PHYSICS, 147, 194508 (2017). (DOI: 10.1063/1.5004177) abstract

Long-range dipolar order and dispersion forces in polar liquids, QA Besford and AJ Christofferson and MY Liu and I Yarovsky, JOURNAL OF CHEMICAL PHYSICS, 147, 194503 (2017). (DOI: 10.1063/1.5005581) abstract

Isostaticity and the solidification of semiflexible polymer melts, CO Plaza-Rivera and HT Nguyen and RS Hoy, SOFT MATTER, 13, 7948-7952 (2017). (DOI: 10.1039/c7sm01442b) abstract

Influence of molecular weight on ion-transport properties of polymeric ionic liquids, JR Keith and S Mogurampelly and F Aldukhi and BK Wheatle and V Ganesan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 29134-29145 (2017). (DOI: 10.1039/c7cp05489k) abstract

Accurate thermal conductivities from optimally short molecular dynamics simulations, L Ercole and A Marcolongo and S Baroni, SCIENTIFIC REPORTS, 7, 15835 (2017). (DOI: 10.1038/s41598-017-15843-2) abstract

Correlation between Local Structure Order and Spatial Heterogeneity in a Metallic Glass, F Zhu and A Hirata and P Liu and SX Song and Y Tian and JH Han and T Fujita and MW Chen, PHYSICAL REVIEW LETTERS, 119, 215501 (2017). (DOI: 10.1103/PhysRevLett.119.215501) abstract

What Controls Thermo-osmosis? Molecular Simulations Show the Critical Role of Interfacial Hydrodynamics, L Fu and S Merabia and L Joly, PHYSICAL REVIEW LETTERS, 119, 214501 (2017). (DOI: 10.1103/PhysRevLett.119.214501) abstract

Orbitals for classical arbitrary anisotropic colloidal potentials, M Girard and TD Nguyen and MO de la Cruz, PHYSICAL REVIEW E, 96, 053309 (2017). (DOI: 10.1103/PhysRevE.96.053309) abstract

Extended Tersoff potential for boron nitride: Energetics and elastic properties of pristine and defective h-BN, JH Los and JMH Kroes and K Albe and RM Gordillo and MI Katsnelson and A Fasolino, PHYSICAL REVIEW B, 96, 184108 (2017). (DOI: 10.1103/PhysRevB.96.184108) abstract

Molecular Dynamics Simulation of Natural Organic Matter-TiO2 Nanoparticle Interaction in Aqueous Environment: Effects of Ca2+ and Na+ Ions, HX Liu and J Lu and T Zheng and DM Liu and FY Cui, ENVIRONMENTAL ENGINEERING SCIENCE (2017). (DOI: 10.1089/ees.2017.0134) abstract

First-principles simulations of heat transport, M Puligheddu and F Gygi and G Galli, PHYSICAL REVIEW MATERIALS, 1, 060802 (2017). (DOI: 10.1103/PhysRevMaterials.1.060802) abstract

Ultrafast Generation of Unconventional 001 Loops in Si, LA Marques and M Aboy and I Santos and P Lopez and F Cristiano and A La Magna and K Huet and T Tabata and L Pelaz, PHYSICAL REVIEW LETTERS, 119, 205503 (2017). (DOI: 10.1103/PhysRevLett.119.205503) abstract

Collision-Induced Melting in Collisions of Water Ice Nanograins: Strong Deformations and Prevention of Bouncing, ML Nietiadi and P Umstatter and IA Alhafez and Y Rosandi and EM Bringa and HM Urbassek, GEOPHYSICAL RESEARCH LETTERS, 44, 10822-10828 (2017). (DOI: 10.1002/2017GL075395) abstract

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Generation of nanoclusters by ultrafast laser ablation of Al: Molecular dynamics study, A Miloshevsky and MC Phillips and SS Harilal and P Dressman and G Miloshevsky, PHYSICAL REVIEW MATERIALS, 1, 063602 (2017). (DOI: 10.1103/PhysRevMaterials.1.063602) abstract

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Mechanochemical Synthesis of Carbon Nanothread Single Crystals, X Li and M Baldin and T Wang and B Chen and ES Xu and B Vermilyea and VH Crespi and R Hoffmann and JJ Molaison and CA Tulk and M Guthrie and S Sinogeikin and JV Badding, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 16343-16349 (2017). (DOI: 10.1021/jacs.7b09311) abstract

On the design of graphene oxide nanosheets membranes for water desalination, S Safaei and R Tavakoli, DESALINATION, 422, 83-90 (2017). (DOI: 10.1016/j.desal.2017.08.013) abstract

Atomistic modeling of metallic thin films by modified embedded atom method, HL Hao and D Lau, APPLIED SURFACE SCIENCE, 422, 1139-1146 (2017). (DOI: 10.1016/j.apsusc.2017.05.011) abstract

Evolution of stacking fault tetrahedral and work hardening effect in copper single crystals, HT Liu and XF Zhu and YZ Sun and WK Xie, APPLIED SURFACE SCIENCE, 422, 413-419 (2017). (DOI: 10.1016/j.apsusc.2017.06.059) abstract

Size-dependent deformation mechanism transition in titanium nanowires under high strain rate tension, L Chang and CY Zhou and XM Pan and XH He, MATERIALS & DESIGN, 134, 320-330 (2017). (DOI: 10.1016/j.matdes.2017.08.058) abstract

Thermal recovery mechanisms of UO2 lattices by defect annihilation, SD Gunay, JOURNAL OF ALLOYS AND COMPOUNDS, 724, 841-850 (2017). (DOI: 10.1016/j.jallcom.2017.07.100) abstract

Molecular Simulations of Free and Graphite Capped Polyethylene Films: Estimation of the Interfacial Free Energies, AP Sgouros and GG Vogiatzis and G Kritikos and A Boziki and A Nikolakopoulou and D Liveris and DN Theodorou, MACROMOLECULES, 50, 8827-8844 (2017). (DOI: 10.1021/acs.macromol.7b01808) abstract

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Adhesion of Phospholipid Bilayers to Hydroxylated Silica: Existence of Nanometer-Thick Water Interlayers, A Vishnyakov and T Li and AV Neimark, LANGMUIR, 33, 13148-13156 (2017). (DOI: 10.1021/acs.langmuir.7b03582) abstract

Contribution to viscosity from the structural relaxation via the atomic scale Green-Kubo stress correlation function, VA Levashov, JOURNAL OF CHEMICAL PHYSICS, 147, 184502 (2017). (DOI: 10.1063/1.4991310) abstract

Macromolecules with amphiphilic monomer units at interface of two immiscible liquids, AA Glagoleva and VV Vasilevskaya, JOURNAL OF CHEMICAL PHYSICS, 147, 184902 (2017). (DOI: 10.1063/1.5001880) abstract

Stacking Characteristics of Close Packed Materials, CH Loach and GJ Ackland, PHYSICAL REVIEW LETTERS, 119, 205701 (2017). (DOI: 10.1103/PhysRevLett.119.205701) abstract

Ion transport mechanisms in lamellar phases of salt-doped PS-PEO block copolymer electrolytes, V Sethuraman and S Mogurampelly and V Ganesan, SOFT MATTER, 13, 7793-7803 (2017). (DOI: 10.1039/c7sm01345k) abstract

Coarse-grained molecular dynamics studies of the structure and stability of peptide-based drug amphiphile filaments, M Kang and HG Cui and SM Loverde, SOFT MATTER, 13, 7721-7730 (2017). (DOI: 10.1039/c7sm00943g) abstract

Thermal and electronic transport characteristics of highly stretchable graphene kirigami, B Mortazavi and A Lherbier and ZY Fan and A Harju and T Rabczuk and JC Charlier, NANOSCALE, 9, 16329-16341 (2017). (DOI: 10.1039/c7nr05231f) abstract

Contrasting water adhesion strengths of hydrophobic surfaces engraved with hierarchical grooves: lotus leaf and rose petal effects, ZQ Zhang and MY Ha and J Jang, NANOSCALE, 9, 16200-16204 (2017). (DOI: 10.1039/c7nr05713j) abstract

Nanopore electric snapshots of an RNA tertiary folding pathway, XY Zhang and D Zhang and CH Zhao and K Tian and RC Shi and X Du and AJ Burcke and J Wang and SJ Chen and LQ Gu, NATURE COMMUNICATIONS, 8, 1458 (2017). (DOI: 10.1038/s41467-017-01588-z) abstract

Atomistic Structure of Mineral Nano-aggregates from Simulated Compaction and Dewatering, TA Ho and JA Greathouse and YF Wang and LJ Criscenti, SCIENTIFIC REPORTS, 7, 15286 (2017). (DOI: 10.1038/s41598-017-15639-4) abstract

Force-matched empirical potential for martensitic transitions and plastic deformation in Ti-Nb alloys, RC Ehemann and JW Wilkins, PHYSICAL REVIEW B, 96, 184105 (2017). (DOI: 10.1103/PhysRevB.96.184105) abstract

Energy Dissipation and Nonthermal Diffusion on Interstellar Ice Grains, A Fredon and T Lamberts and HM Cuppen, ASTROPHYSICAL JOURNAL, 849, 125 (2017). (DOI: 10.3847/1538-4357/aa8c05) abstract

Small-size effect on wrinkle and fracture of monolayer graphene subjected to in-plane shear, JZ Zhao and XM Guo and L Lu, NANOTECHNOLOGY, 28, 455702 (2017). (DOI: 10.1088/1361-6528/aa8f6d) abstract

Tuning the onset of ferromagnetism in heterogeneous bimetallic nanoparticles by gas phase doping, M Bohra and P Grammatikopoulos and V Singh and JL Zhao and E Toulkeridou and S Steinhauer and J Kioseoglou and JF Bobo and K Nordlund and F Djurabekova and M Sowwan, PHYSICAL REVIEW MATERIALS, 1, 066001 (2017). (DOI: 10.1103/PhysRevMaterials.1.066001) abstract

Effect of Nanoscale Roughness on Adhesion between Glassy Silica and Polyimides: A Molecular Dynamics Study, SH Lee and RJ Stewart and H Park and S Goyal and V Botu and H Kim and K Min and E Cho and AR Rammohan and JC Mauro, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 24648-24656 (2017). (DOI: 10.1021/acs.jpcc.7b08361) abstract

Atomic-Level Processes of Shear Band Nucleation in Metallic Glasses, D Sopu and A Stukowski and M Stoica and S Scudino, PHYSICAL REVIEW LETTERS, 119, 195503 (2017). (DOI: 10.1103/PhysRevLett.119.195503) abstract

Polymorphic regenerated silk fibers assembled through bioinspired spinning, S Ling and Z Qin and C Li and W Huang and DL Kaplan and MJ Buehler, NATURE COMMUNICATIONS, 8, 1387 (2017). (DOI: 10.1038/s41467-017-00613-5) abstract

Role of stacking disorder in ice nucleation, L Lupi and A Hudait and B Peters and M Grunwald and RG Mullen and AH Nguyen and V Molinero, NATURE, 551, 218-+ (2017). (DOI: 10.1038/nature24279) abstract

Stress-Mediated Enhancement of Ionic Conductivity in Fast-Ion Conductors, AK Sagotra and C Cazorla, ACS APPLIED MATERIALS & INTERFACES, 9, 38773-38783 (2017). (DOI: 10.1021/acsami.7b11687) abstract

Hydration Phase Diagram of Clay Particles from Molecular Simulations, T Honorio and L Brochard and M Vandamme, LANGMUIR, 33, 12766-12776 (2017). (DOI: 10.1021/acs.langmuir.7b03198) abstract

Atomistic Representation of Anomalies in the Failure Behaviour of Nanocrystalline Silicene, T Rakib and S Saha and M Motalab and S Mojumder and MM Islam, SCIENTIFIC REPORTS, 7, 14629 (2017). (DOI: 10.1038/s41598-017-15146-6) abstract

Epigenetic Transitions and Knotted Solitons in Stretched Chromatin, D Michieletto and E Orlandini and D Marenduzzo, SCIENTIFIC REPORTS, 7, 14642 (2017). (DOI: 10.1038/s41598-017-13916-w) abstract

Metal nanoplates: Smaller is weaker due to failure by elastic instability, DT Ho and SY Kwon and HS Park and SY Kim, PHYSICAL REVIEW B, 96, 184103 (2017). (DOI: 10.1103/PhysRevB.96.184103) abstract

A study on the plasticity of soda-lime silica glass via molecular dynamics simulations, S Urata and Y Sato, JOURNAL OF CHEMICAL PHYSICS, 147, 174501 (2017). (DOI: 10.1063/1.4997293) abstract

An investigation of the hot spot formation mechanism for energetic material, Y Long and J Chen, JOURNAL OF APPLIED PHYSICS, 122, 175105 (2017). (DOI: 10.1063/1.4996385) abstract

Glassiness and Heterogeneous Dynamics in Dense Solutions of Ring Polymers, D Michieletto and N Nahali and A Rosa, PHYSICAL REVIEW LETTERS, 119, 197801 (2017). (DOI: 10.1103/PhysRevLett.119.197801) abstract

The mechanism of cesium ions immobilization in the nanometer channel of calcium silicate hydrate: a molecular dynamics study, JY Jiang and P Wang and DS Hou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 27974-27986 (2017). (DOI: 10.1039/c7cp05437h) abstract

Atomic behaviors of crack propagation in bcc iron under dynamic loading rate with rectangular fluctuation, ZF Zhao and FL Chu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 707, 81-91 (2017). (DOI: 10.1016/j.msea.2017.08.087) abstract

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Analysis of the 3D microstructure of tape-cast open-porous materials via a combination of experiments and modeling, S Haj Ibrahim and M Neumann and F Klingner and V Schmidt and T Wejrzanowski, MATERIALS & DESIGN, 133, 216-223 (2017). (DOI: 10.1016/j.matdes.2017.07.058) abstract

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Rotational Diffusion of Soft Vesicles Filled by Chiral Active Particles, JM Chen and YF Hua and YW Jiang and XL Zhou and LX Zhang, SCIENTIFIC REPORTS, 7, 15006 (2017). (DOI: 10.1038/s41598-017-15095-0) abstract

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Atomic-Scale Front Propagation at the Onset of Frictional Sliding, S Bonfanti and A Taloni and C Negri and AL Sellerio and N Manini and S Zapperi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 5438-5443 (2017). (DOI: 10.1021/acs.jpclett.7b02414) abstract

Where Is the Most Hydrophobic Region? Benzopurpurine Self-Assembly at the Calcite-Water Interface, M Nalbach and P Raiteri and S Klassen and S Schafer and JD Gale and R Bechstein and A Kuhnle, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 24144-24151 (2017). (DOI: 10.1021/acs.jpcc.7b09825) abstract

A Quantum Mechanically Derived Force Field To Predict CO2 Adsorption on Calcite 10.4 in an Aqueous Environment, A Silvestri and A Budi and E Ataman and MHM Olsson and MP Andersson and SLS Stipp and JD Gale and P Raiteri, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 24025-24035 (2017). (DOI: 10.1021/acs.jpcc.7b06700) abstract

Beyond the faster-is-slower effect, IM Sticco and FE Cornes and GA Frank and CO Dorso, PHYSICAL REVIEW E, 96, 052303 (2017). (DOI: 10.1103/PhysRevE.96.052303) abstract

Thermal conductance of metallic atomic-size contacts: Phonon transport and Wiedemann-Franz law, JC Klockner and M Matt and P Nielaba and F Pauly and JC Cuevas, PHYSICAL REVIEW B, 96, 205405 (2017). (DOI: 10.1103/PhysRevB.96.205405) abstract

Molecular Dynamics Simulation Study of Polymer Nanocomposites with Controllable Dispersion of Spherical Nanoparticles, ZJ Zheng and GY Hou and XY Xia and J Liu and M Tsige and YP Wu and LQ Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 10146-10156 (2017). (DOI: 10.1021/acs.jpcb.7b06482) abstract

Microstructural properties and evolution of nanoclusters in liquid Si during a rapid cooling process, T Gao and X Hu and Y Li and Z Tian and Q Xie and Q Chen and Y Liang and X Luo and L Ren and J Luo, JETP LETTERS, 106, 667-671 (2017). (DOI: 10.1134/S0021364017220015) abstract

Transport Coefficients from Large Deviation Functions, CY Gao and DT Limmer, ENTROPY, 19, 571 (2017). (DOI: 10.3390/e19110571) abstract

Effect of Unsaturated Flow Modes on Partitioning Dynamics of Gravity- Driven Flow at a Simple Fracture Intersection: Laboratory Study and Three-Dimensional Smoothed Particle Hydrodynamics Simulations, J Kordilla and T Noffz and M Dentz and T Geyer and AM Tartakovsky, WATER RESOURCES RESEARCH, 53, 9496-9518 (2017). (DOI: 10.1002/2016WR020236) abstract

Structural rearrangements governing Johari-Goldstein relaxations in metallic glasses, HB Yu and R Richert and K Samwer, SCIENCE ADVANCES, 3, e1701577 (2017). (DOI: 10.1126/sciadv.1701577) abstract

Thermal neutron scattering cross section of liquid FLiBe, Y Zhu and AI Hawari, PROGRESS IN NUCLEAR ENERGY, 101, 468-475 (2017). (DOI: 10.1016/j.pnucene.2017.03.028) abstract

NanoVelcro: Theory of Guided Folding in Atomically Thin Sheets with Regions of Complementary Doping, YX Wang and VH Crespi, NANO LETTERS, 17, 6708-6714 (2017). (DOI: 10.1021/acs.nanolett.7b02773) abstract

Dynamic Docking: A Paradigm Shift in Computational Drug Discovery, D Gioia and M Bertazzo and M Recanatini and M Masetti and A Cavalli, MOLECULES, 22, 2029 (2017). (DOI: 10.3390/molecules22112029) abstract

Surface Composition and Crystallinity of Coalescing Silver-Gold Nanoparticles, E Goudeli and SE Pratsinis, ACS NANO, 11, 11653-11660 (2017). (DOI: 10.1021/acsnano.7b06727) abstract

Highly Porous Silicon Embedded in a Ceramic Matrix: A Stable High- Capacity Electrode for Li-Ion Batteries, D Vrankovic and M Graczyk- Zajac and C Kalcher and J Rohrer and M Becker and C Stabler and G Trykowski and K Albe and R Riedel, ACS NANO, 11, 11409-11416 (2017). (DOI: 10.1021/acsnano.7b06031) abstract

Driving Chemical Reactions in Plasmonic Nanogaps with Electrohydrodynamic Flow, WJ Thrift and CQ Nguyen and M Darvishzadeh- Varcheie and S Zare and N Sharac and RN Sanderson and TJ Dupper and AI Hochbaum and F Capolino and MJA Qomi and R Ragan, ACS NANO, 11, 11317-11329 (2017). (DOI: 10.1021/acsnano.7b05815) abstract

Non-Continuum Intercalated Water Diffusion Explains Fast Permeation through Graphene Oxide Membranes, SP Jiao and ZP Xu, ACS NANO, 11, 11152-11161 (2017). (DOI: 10.1021/acsnano.7b05419) abstract

Multimodality of Structural, Electrical, and Gravimetric Responses of Intercalated MXenes to Water, ES Muckley and M Naguib and HW Wang and L Vlcek and NC Osti and RL Sacci and XH Sang and RR Unocic and Y Xie and M Tyagi and E Mamontov and KL Page and PRC Kent and J Nanda and IN Ivanov, ACS NANO, 11, 11118-11126 (2017). (DOI: 10.1021/acsnano.7b05264) abstract

Analyzing and Modelling the Corrosion Behavior of Ni/Al2O3, Ni/SiC, Ni/ZrO2 and Ni/Graphene Nanocomposite Coatings, MH Nazir and ZA Khan and A Saeed and V Bakolas and W Braun and R Bajwa and S Rafique, MATERIALS, 10, 1225 (2017). (DOI: 10.3390/ma10111225) abstract

The Structure of Liquid and Amorphous Hafnia, LC Gallington and Y Ghadar and LB Skinner and JKR Weber and SV Ushakov and A Navrotsky and A Vazquez-Mayagoitia and JC Neuefeind and M Stan and JJ Low and CJ Benmore, MATERIALS, 10, 1290 (2017). (DOI: 10.3390/ma10111290) abstract

Molecular dynamics simulation of a nanoscale feedback-free fluidic oscillator, YX Zhang and QF Fu and CJ Mo and LJ Yang, AIP ADVANCES, 7, 115311 (2017). (DOI: 10.1063/1.5006894) abstract

Design of two-dimensional particle assemblies using isotropic pair interactions with an attractive well, WD Pineros and RB Jadrich and TM Truskett, AIP ADVANCES, 7, 115307 (2017). (DOI: 10.1063/1.5005954) abstract

Effect of nanoparticles on vapour-liquid surface tension of water: A molecular dynamics study, N Sinha and JK Singh, JOURNAL OF MOLECULAR LIQUIDS, 246, 244-250 (2017). (DOI: 10.1016/j.molliq.2017.09.059) abstract

Polymers at Liquid/Vapor Interface, BL Peters and DQ Pike and M Rubinstein and GS Grest, ACS MACRO LETTERS, 6, 1191-1195 (2017). (DOI: 10.1021/acsmacrolett.7b00466) abstract

Effect of ripples on the finite temperature elastic properties of hexagonal boron nitride using strain-fluctuation method, S Thomas and KM Ajith and MC Valsakumar, SUPERLATTICES AND MICROSTRUCTURES, 111, 360-372 (2017). (DOI: 10.1016/j.spmi.2017.06.051) abstract

The influence of the radius of curvature on water desalination across the nanoporous penta-graphene, S Ebrahimi, MEMBRANE WATER TREATMENT, 8, 553-562 (2017). (DOI: 10.12989/mwt.2017.8.6.553) abstract

Properties of polycrystals and nanotwinned structures in silicon during rapid cooling process, TH Gao and KW Li and Z Tian and Q Xie and XC Hu and YD Li and XY Luo and L Ren, MATERIALS RESEARCH EXPRESS, 4, 115902 (2017). (DOI: 10.1088/2053-1591/aa96d9) abstract

Predicting mechanical properties of polyvinylidene fluoride/carbon nanotube composites by molecular simulation, HL Chen and CH Su and SP Ju and HY Chen and JS Lin and JY Hsieh and PY Yang and CY Lin, MATERIALS RESEARCH EXPRESS, 4, 115025 (2017). (DOI: 10.1088/2053-1591/aa985e) abstract

Material Characterization of Single Crystalline Cu Subjected to High Strain Rates and High Temperatures for Multiscale Simulation, Y Seong and Y Kim and ID Jung and S Kim and SJ Kim and SG Kim and HJ Kim and SJ Park, KOREAN JOURNAL OF METALS AND MATERIALS, 55, 760-767 (2017). (DOI: 10.3365/KJMM.2017.55.11.760) abstract

Consistent Integration of Experimental and Ab Initio Data into Effective Physical Models, L Vlcek and RK Vasudevan and S Jesse and SV Kalinin, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 5179-5194 (2017). (DOI: 10.1021/acs.jctc.7b00114) abstract

Chemical Alteration of Wettability of Sandstones with Polysorbate 80. Experimental and Molecular Dynamics Study, I Moncayo-Riascos and FB Cortes and BA Hoyos, ENERGY & FUELS, 31, 11918-11924 (2017). (DOI: 10.1021/acs.energyfuels.7b02263) abstract

From Single Asphaltenes and Resins to Nanoaggregates: A Computational Study, FCDA Lima and RDS Alvim and CR Miranda, ENERGY & FUELS, 31, 11743-11754 (2017). (DOI: 10.1021/acs.energyfuels.7b02002) abstract

Reactive Molecular Dynamics Simulation of Kerogen Thermal Maturation and Cross-Linking Pathways, G Pawar and P Meakin and H Huang, ENERGY & FUELS, 31, 11601-11614 (2017). (DOI: 10.1021/acs.energyfuels.7b01555) abstract

Sub-20 nm Stable Micelles Based on a Mixture of Coiled-Coils: A Platform for Controlled Ligand Presentation, J Ang and D Ma and BT Jung and S Keten and T Xu, BIOMACROMOLECULES, 18, 3572-3580 (2017). (DOI: 10.1021/acs.biomac.7b00917) abstract

Influence of Asymmetric Cyclic Loading on Structural Evolution and Deformation Behavior of Cu-5 at.% Zr Alloy: An Atomistic Simulation- Based Study, M Meraj and K Dutta and R Bhardwaj and N Yedla and V Karthik and S Pal, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 26, 5197-5205 (2017). (DOI: 10.1007/s11665-017-3003-1) abstract

Dependence of Strain Rate Sensitivity on the Slip System: A Molecular Dynamics Simulation, A Movahedi-Rad and R Alizadeh, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 26, 5173-5179 (2017). (DOI: 10.1007/s11665-017-2977-z) abstract

A review on simulation of methane production from gas hydrate reservoirs: Molecular dynamics prospective, J Kondori and S Zendehboudi and ME Hossain, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 159, 754-772 (2017). (DOI: 10.1016/j.petrol.2017.09.073) abstract

Thermodynamic characterization of lithium monosilicide (LiSi) by means of calorimetry and DFT-calculations, F Taubert and S Schwalbe and J Seidel and R Huttl and T Gruber and R Janot and M Bobnar and R Gumeniuk and F Mertens and J Kortus, INTERNATIONAL JOURNAL OF MATERIALS RESEARCH, 108, 942-958 (2017). (DOI: 10.3139/146.111550) abstract

Electromagnetic Scattering From Individual Crumpled Graphene Flakes: A Characteristic Modes Approach, KC Durbhakula and AM Hassan and F Vargas-Lara and D Chatterjee and M Gaffar and JF Douglas and EJ Garboczi, IEEE TRANSACTIONS ON ANTENNAS AND PROPAGATION, 65, 6035-6047 (2017). (DOI: 10.1109/TAP.2017.2752218) abstract

Record Low Thermal Conductivity of Polycrystalline MoS2 Films: Tuning the Thermal Conductivity by Grain Orientation, M Sledzinska and R Cuey and B Mortazavi and B Graczykowsld and M Placidi and DS Reig and D Navarro-Urrios and F Alzina and L Colombo and S Roche and CMS Torres, ACS APPLIED MATERIALS & INTERFACES, 9, 37905-37911 (2017). (DOI: 10.1021/acsami.7b08811) abstract

The stress-velocity relationship of twinning partial dislocations and the phonon-based physical interpretation, YJ Wei and SY Peng, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 60, 114611 (2017). (DOI: 10.1007/s11433-017-9076-8) abstract

Protein structure prediction: making AWSEM AWSEM-ER by adding evolutionary restraints, BJ Sirovetz and NP Schafer and PG Wolynes, PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 85, 2127-2142 (2017). (DOI: 10.1002/prot.25367) abstract

Optimisation of blade type spreaders for powder bed preparation in Additive Manufacturing using DEM simulations, S Haeri, POWDER TECHNOLOGY, 321, 94-104 (2017). (DOI: 10.1016/j.powtec.2017.08.011) abstract

Remarkable enhancement in failure stress and strain of penta-graphene via chemical functionalization, YY Zhang and QX Pei and ZD Sha and YW Zhang and HJ Gao, NANO RESEARCH, 10, 3865-3874 (2017). (DOI: 10.1007/s12274-017-1600-9) abstract

Mechanical properties of a collagen fibril under simulated degradation, DC Malaspina and I Szleifer and Y Dhaher, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 75, 549-557 (2017). (DOI: 10.1016/j.jmbbm.2017.08.020) abstract

Atomistic simulations and experimental measurements of helium nano- bubbles in nickel, E Torres and C Judge and H Rajakumar and A Korinek and J Pencer and G Bickel, JOURNAL OF NUCLEAR MATERIALS, 495, 475-483 (2017). (DOI: 10.1016/j.jnucmat.2017.08.044) abstract

Evaluation of the threshold displacement energy in tungsten by molecular dynamics calculations, MJ Banisalman and S Park and T Oda, JOURNAL OF NUCLEAR MATERIALS, 495, 277-284 (2017). (DOI: 10.1016/j.jnucmat.2017.08.019) abstract

A modified Embedded-Atom Method interatomic potential for uranium- silicide, B Beeler and M Baskes and D Andersson and MWD Cooper and YF Zhang, JOURNAL OF NUCLEAR MATERIALS, 495, 267-276 (2017). (DOI: 10.1016/j.jnucmat.2017.08.025) abstract

Atomistic simulation of defect formation and structure transitions in U-Mo alloys in swift heavy ion irradiation, LN Kolotova and SV Starikov, JOURNAL OF NUCLEAR MATERIALS, 495, 111-117 (2017). (DOI: 10.1016/j.jnucmat.2017.07.044) abstract

Nano-scale simulation based study of creep behavior of bimodal nanocrystalline face centered cubic metal, M Meraj and S Pal, JOURNAL OF MOLECULAR MODELING, 23, 309 (2017). (DOI: 10.1007/s00894-017-3481-y) abstract

Meta-Atom Molecular Dynamics for Studying Material Property Dependent Deformation Mechanisms of Alloys, P Wang and HT Wang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 84, 111002 (2017). (DOI: 10.1115/1.4037683) abstract

Hydrogen Evolution Reaction on Nanostructures Electrodes-a Scenario on Stepped Silver Surfaces, MF Juarez and M Avila and A Ruderman and E Santos and EPM Leiva and OA Oviedo, ELECTROCATALYSIS, 8, 587-593 (2017). (DOI: 10.1007/s12678-017-0371-0) abstract

Oxygen Reduction in Alkaline Media-a Discussion, A Ignaczak and R Nazmutdinov and A Goduljan and LMD Pinto and F Juarez and P Quaino and G Belletti and E Santos and W Schmickler, ELECTROCATALYSIS, 8, 554-564 (2017). (DOI: 10.1007/s12678-017-0365-y) abstract

MaMiCo: Transient multi-instance molecular-continuum flow simulation on supercomputers, P Neumann and X Bian, COMPUTER PHYSICS COMMUNICATIONS, 220, 390-402 (2017). (DOI: 10.1016/j.cpc.2017.06.026) abstract

Thermal characterization assessment of rigid and flexible water models in a nanogap using molecular dynamics, T Akiner and J Mason and H Erturk, CHEMICAL PHYSICS LETTERS, 687, 270-275 (2017). (DOI: 10.1016/j.cplett.2017.09.012) abstract

The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubes, S Dabaghmanesh and M Neek-Amal and B Partoens and EC Neyts, CHEMICAL PHYSICS LETTERS, 687, 188-193 (2017). (DOI: 10.1016/j.cplett.2017.09.005) abstract

Dewetting kinetics of metallic liquid films: Competition between unbalanced Young's force and dissolutive reaction, G Lu and L Lin and S Hui and SL Wang and XD Wang and DJ Lee, CHEMICAL PHYSICS LETTERS, 687, 91-95 (2017). (DOI: 10.1016/j.cplett.2017.09.009) abstract

Enhancement of thermal transport properties of asymmetric Graphene/hBN nanoribbon heterojunctions by substrate engineering, LM Sandonas and G Cuba-Supanta and R Gutierrez and A Dianat and CV Landauro and G Cuniberti, CARBON, 124, 642-650 (2017). (DOI: 10.1016/j.carbon.2017.09.025) abstract

Morphology- and dehydrogenation-controlled mechanical properties in diamond nanothreads, C Feng and J Xu and ZS Zhang and JY Wu, CARBON, 124, 9-22 (2017). (DOI: 10.1016/j.carbon.2017.08.015) abstract

Shock-induced spall in single and nanocrystalline SiC, WH Li and XH Yao and PS Branicio and XQ Zhang and NB Zhang, ACTA MATERIALIA, 140, 274-289 (2017). (DOI: 10.1016/j.actamat.2017.08.036) abstract

Atomistic simulations of Ni segregation to irradiation induced dislocation loops in Zr-Ni alloys, C Dai and P Saidi and ZW Yao and MR Daymond, ACTA MATERIALIA, 140, 56-66 (2017). (DOI: 10.1016/j.actamat.2017.08.016) abstract

Embedded-atom method potential for modeling hydrogen and hydrogen- defect interaction in tungsten, LF Wang and XL Shu and GH Lu and F Gao, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 435401 (2017). (DOI: 10.1088/1361-648X/aa86bd) abstract

First principles study on HenV clusters in alpha-Fe bulk and grain boundaries, Y Bai and JY Shi and L Peng and XB Wu and LL Li, COMPUTATIONAL MATERIALS SCIENCE, 139, 419-429 (2017). (DOI: 10.1016/j.commatsci.2017.07.035) abstract

Design of fracture-resistant silicon structure with molecular dynamics simulation, S Das and A Dutta, COMPUTATIONAL MATERIALS SCIENCE, 139, 379-386 (2017). (DOI: 10.1016/j.commatsci.2017.08.027) abstract

Thermal rectification in partially hydrogenated graphene with grain boundary, a non-equilibrium molecular dynamics study, M Shavikloo and S Kimiagar, COMPUTATIONAL MATERIALS SCIENCE, 139, 330-334 (2017). (DOI: 10.1016/j.commatsci.2017.08.024) abstract

Efficiency and fidelity of molecular simulations relevant to dislocation evolutions, F Shuang and P Xiao and FJ Ke and YL Bai, COMPUTATIONAL MATERIALS SCIENCE, 139, 266-272 (2017). (DOI: 10.1016/j.commatsci.2017.07.044) abstract

Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows, K Mathew and JH Montoya and A Faghaninia and S Dwarakanath and M Aykol and HM Tang and IH Chu and T Smidt and B Bocklund and M Horton and J Dagdelen and B Wood and ZK Liu and J Neaton and SP Ong and K Persson and A Jain, COMPUTATIONAL MATERIALS SCIENCE, 139, 140-152 (2017). (DOI: 10.1016/j.commatsci.2017.07.030) abstract

Molecular simulation of reverse osmosis for heavy metal ions using functionalized nanoporous graphenes, YP Li and ZJ Xu and SY Liu and JW Zhang and XN Yang, COMPUTATIONAL MATERIALS SCIENCE, 139, 65-74 (2017). (DOI: 10.1016/j.commatsci.2017.07.032) abstract

Molecular dynamics study of interfacial stress transfer in graphene- oxide cementitious composites, D Fan and L Lue and ST Yang, COMPUTATIONAL MATERIALS SCIENCE, 139, 56-64 (2017). (DOI: 10.1016/j.commatsci.2017.07.034) abstract

A comparative study of the mechanical properties of multilayer MoS2 and graphene/MoS2 heterostructure: effects of temperature, number of layers and stacking order, N Ghobadi, CURRENT APPLIED PHYSICS, 17, 1483-1493 (2017). (DOI: 10.1016/j.cap.2017.08.018) abstract

Studies of the mechanical and extreme hydrothermal properties of periodic mesoporous silica and aluminosilica materials, DG Kizzire and S Dey and RA Mayanovic and R Sakidja and K Landskron and M Mandal and ZW Wang and M Benamara, MICROPOROUS AND MESOPOROUS MATERIALS, 252, 69-78 (2017). (DOI: 10.1016/j.micromeso.2017.06.016) abstract

Evolution of irradiation-induced strain in an equiatomic NiFe alloy, MW Ullah and YW Zhang and N Sellami and A Debelle and HB Bei and WJ Weber, SCRIPTA MATERIALIA, 140, 35-39 (2017). (DOI: 10.1016/j.scriptamat.2017.06.042) abstract

Effect of body defect on mechanical behaviors of Cu nanowire under tension: a molecular dynamics investigation, C Qiao and YY Guo and ZY Wang and YX Zheng and RJ Zhang and LY Chen and YL Chen and WS Su and Y Jia and SY Wang, JOURNAL OF MATERIALS SCIENCE, 52, 13237-13246 (2017). (DOI: 10.1007/s10853-017-1408-8) abstract

Silica-silane coupling agent interphase properties using molecular dynamics simulations, SC Chowdhury and JW Gillespie, JOURNAL OF MATERIALS SCIENCE, 52, 12981-12998 (2017). (DOI: 10.1007/s10853-017-1412-z) abstract

Characterization of the liquid Li-solid Mo (110) interface from classical molecular dynamics for plasma-facing applications, JR Vella and M Chen and S Furstenberg and FH Stillinger and EA Carter and PG Debenedetti and AZ Panagiotopoulos, NUCLEAR FUSION, 57, 116036 (2017). (DOI: 10.1088/1741-4326/aa7e0d) abstract

Surface roughness of gold substrates at the nanoscale: An atomistic simulation study, S Solhjoo and AI Vakis, TRIBOLOGY INTERNATIONAL, 115, 165-178 (2017). (DOI: 10.1016/j.triboint.2017.05.024) abstract

Towards understanding the effects of van der Waals strengths on the electric double-layer structures and capacitive behaviors, HC Yang and Z Bo and JY Yang and JH Yan and KF Cen, JOURNAL OF POWER SOURCES, 366, 218-225 (2017). (DOI: 10.1016/j.jpowsour.2017.09.036) abstract

Multiscale Modeling of the Three-Dimensional Meniscus Shape of a Wetting Liquid Film on Micro-/Nanostructured Surfaces, H Hu and M Chakraborty and TP Allred and JA Weibel and SV Garimella, LANGMUIR, 33, 12028-12037 (2017). (DOI: 10.1021/acs.langmuir.7b02837) abstract

Incidence energy effect and impact assessment during homoepitaxial growth of nickel on (001), (111) and (110) surfaces, A Hassani and A Makan and K Sbiaai and A Tabyaoui and A Hasnaoui, THIN SOLID FILMS, 640, 123-133 (2017). (DOI: 10.1016/j.tsf.2017.09.006) abstract

Dust-aggregate impact into granular matter: A systematic study of the influence of projectile velocity and size on crater formation and grain ejection, MB Planes and EN Millan and HM Urbassek and EM Bringa, ASTRONOMY & ASTROPHYSICS, 607, A19 (2017). (DOI: 10.1051/000-6361/201730954) abstract

Effect of collector molecular structure on the wettability of gold for froth flotation, I Moncayo-Riascos and BA Hoyos, APPLIED SURFACE SCIENCE, 420, 691-699 (2017). (DOI: 10.1016/j.apsusc.2017.05.197) abstract

Neural network potential for Al-Mg-Si alloys, R Kobayashi and D Giofre and T Junge and M Ceriotti and WA Curtin, PHYSICAL REVIEW MATERIALS, 1, 053604 (2017). (DOI: 10.1103/PhysRevMaterials.1.053604) abstract

Constant-pressure nested sampling with atomistic dynamics, RJN Baldock and N Bernstein and KM Salerno and LB Partay and G Csanyi, PHYSICAL REVIEW E, 96, 043311 (2017). (DOI: 10.1103/PhysRevE.96.043311) abstract

PyRETIS: A well-done, medium-sized python library for rare events, A Lervik and E Riccardi and TS van Erp, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 2439-2451 (2017). (DOI: 10.1002/jcc.24900) abstract

Negative effect of nanoconfinement on water transport across nanotube membranes, KW Zhao and HY Wu and BS Han, JOURNAL OF CHEMICAL PHYSICS, 147, 164705 (2017). (DOI: 10.1063/1.5000493) abstract

Electric field controlled transport of water in graphene nano- channels, AT Celebi and M Barisik and A Beskok, JOURNAL OF CHEMICAL PHYSICS, 147, 164311 (2017). (DOI: 10.1063/1.4996210) abstract

Atomic simulations of the effect of Y and Al segregation on the boundary characteristics of a double twin in Mg, N Miyazawa and S Suzuki and M Mabuchi and Y Chino, JOURNAL OF APPLIED PHYSICS, 122, 165103 (2017). (DOI: 10.1063/1.4994934) abstract

Shock-induced compaction of nanoparticle layers into nanostructured coating, AE Mayer and AA Ebel, JOURNAL OF APPLIED PHYSICS, 122, 165901 (2017). (DOI: 10.1063/1.4996846) abstract

Dynamic encapsulation of corannulene molecules into a single-walled carbon nanotube, Y Joko and R Sasaki and K Shintani, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 27704-27715 (2017). (DOI: 10.1039/c7cp05542k) abstract

Polycyclic aromatic hydrocarbons as model solutes for carbon nanomaterials in ionic liquids, E Bordes and AJL Costa and J Szala- Bilnik and JM Andanson and JMSS Esperanca and MFC Gomes and JNC Lopes and AAH Padua, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 27694-27703 (2017). (DOI: 10.1039/c7cp04932c) abstract

Effects of counterion size and backbone rigidity on the dynamics of ionic polymer melts and glasses, Y Fu and V Bocharova and MZ Ma and AP Sokolov and BG Sumpter and R Kumar, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 27442-27451 (2017). (DOI: 10.1039/c7cp04249c) abstract

Interaction between a water drop and holey graphene: retarded imbibition and generation of novel water-graphene wetting states, YB Wang and S Sinha and LB Hu and S Das, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 27421-27434 (2017). (DOI: 10.1039/c7cp04411a) abstract

Theory of the thermodynamic influence of solution-phase additives in shape-controlled nanocrystal synthesis, X Qi and KA Fichthorn, NANOSCALE, 9, 15635-15642 (2017). (DOI: 10.1039/c7nr05765b) abstract

Giant reduction in thermal conductivity of extended type-I silicon clathrates and prominent thermal effect of 6d guest Wyckoff positions, YF Gao and XL Zhang and YG Zhou and M Hu, JOURNAL OF MATERIALS CHEMISTRY C, 5, 10578-10588 (2017). (DOI: 10.1039/c7tc03396f) abstract

Sparse fulleryne structures enhance potential hydrogen storage and mobility, C Hug and SW Cranford, JOURNAL OF MATERIALS CHEMISTRY A, 5, 21223-21233 (2017). (DOI: 10.1039/c7ta05387h) abstract

Combining configurational energies and forces for molecular force field optimization, L Vlcek and WW Sun and PRC Kent, JOURNAL OF CHEMICAL PHYSICS, 147, 161713 (2017). (DOI: 10.1063/1.4986079) abstract

Effect of interstitial and substitution alloying elements on the intrinsic stacking fault energy of nanocrystalline fcc-iron by atomistic simulation study, M Mohammadzadeh and R Mohammadzadeh, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 123, 720 (2017). (DOI: 10.1007/s00339-017-1297-3) abstract

Modeling the orientational and positional behavior of polyhedral nanoparticles at fluid-fluid interfaces, U Gupta and T Hanrath and FA Escobedo, PHYSICAL REVIEW MATERIALS, 1, 055602 (2017). (DOI: 10.1103/PhysRevMaterials.1.055602) abstract

Comparison of chain-growth polymerization in solution versus on surface using reactive coarse-grained simulations, BH Deng and EF Palermo and YF Shi, POLYMER, 129, 105-116 (2017). (DOI: 10.1016/j.polymer.2017.09.048) abstract

A molecular dynamics-based analysis of the influence of strain-rate and temperature on the mechanical strength of PPTA crystallites, B Mercer and E Zywicz and P Papadopoulos, POLYMER, 129, 92-104 (2017). (DOI: 10.1016/j.polymer.2017.09.037) abstract

Irradiation-driven amorphous-to-glassy transition in quartz: The crucial role of the medium-range order in crystallization, NMA Krishnan and B Wang and Y Le Pape and G Sant and M Bauchy, PHYSICAL REVIEW MATERIALS, 1, 053405 (2017). (DOI: 10.1103/PhysRevMaterials.1.053405) abstract

Harnessing mechanical instabilities at the nanoscale to achieve ultra- low stiffness metals, ST Reeve and A Belessiotis-Richards and A Strachan, NATURE COMMUNICATIONS, 8, 1137 (2017). (DOI: 10.1038/s41467-017-01260-6) abstract

In situ X-ray diffraction measurement of shock-wave-driven twinning and lattice dynamics, CE Wehrenberg and D McGonegle and C Bolme and A Higginbotham and A Lazicki and HJ Lee and B Nagler and HS Park and BA Remington and RE Rudd and M Sliwa and M Suggit and D Swift and F Tavella and L Zepeda-Ruiz and JS Wark, NATURE, 550, 496-+ (2017). (DOI: 10.1038/nature24061) abstract

Probing the limits of metal plasticity with molecular dynamics simulations, LA Zepeda-Ruiz and A Stukowski and T Oppelstrup and VV Bulatov, NATURE, 550, 492-+ (2017). (DOI: 10.1038/nature23472) abstract

Temperature-Dependent Structure and Dynamics of Water Intercalated in Layered Double Hydroxides with Different Hydration States, M Chen and RL Zhu and JX Zhu and HP He, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 23752-23762 (2017). (DOI: 10.1021/acs.jpcc.7b08133) abstract

Unidirectional Transport of Water through an Asymmetrically Charged Rotating Carbon Nanotube, M Khodabakhshi and A Moosavi, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 23649-23658 (2017). (DOI: 10.1021/acs.jpcc.7b06003) abstract

Atomistic Simulation Protocol for Improved Design of Si-O-C Hybrid Nanostructures as Li-Ion Battery Anodes: ReaxFF Reactive Force Field, BC Yeo and H Jung and HW Lee and KS Yun and H Kim and KR Lee and SS Han, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 23268-23275 (2017). (DOI: 10.1021/acs.jpcc.7b07095) abstract

Local Order Disorder Transition Driving by Structural Heterogeneity in a Benzyl Functionalized Ionic Liquid, LFO Faria and VH Paschoal and TA Lima and FF Ferreira and RS Freitas and MCC Ribeiro, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 9902-9909 (2017). (DOI: 10.1021/acs.jpcb.7b08829) abstract

Tuning Thermal Transport in Chain-Oriented Conducting Polymers for Enhanced Thermoelectric Efficiency: A Computational Study, W Shi and ZG Shuai and D Wang, ADVANCED FUNCTIONAL MATERIALS, 27, 1702847 (2017). (DOI: 10.1002/adfm.201702847) abstract

Collapsed carbon nanotubes as building blocks for high-performance thermal materials, J Al-Ghalith and H Xu and T Dumitrica, PHYSICAL REVIEW MATERIALS, 1, UNSP 056001 (2017). (DOI: 10.1103/PhysRevMaterials.1.056001) abstract

Pillared graphene as an ultra-high sensitivity mass sensor, K Duan and L Li and YJ Hu and XL Wang, SCIENTIFIC REPORTS, 7, 14012 (2017). (DOI: 10.1038/s41598-017-14182-6) abstract

Interfacial Reactions in the Li/Si diffusion couples: Origin of Anisotropic Lithiation of Crystalline Si in Li-Si batteries, YS Choi and JH Park and JP Ahn and JC Lee, SCIENTIFIC REPORTS, 7, 14028 (2017). (DOI: 10.1038/s41598-017-14374-0) abstract

Sliding of coherent twin boundaries, ZJ Wang and QJ Li and Y Li and LC Huang and L Lu and M Dao and J Li and E Ma and S Suresh and ZW Shan, NATURE COMMUNICATIONS, 8, 1108 (2017). (DOI: 10.1038/s41467-017-01234-8) abstract

Solvent Effect on the Diffusion of Unentangled Linear Polymer Melts, BH Deng and LP Huang and YF Shi, LANGMUIR, 33, 11845-11850 (2017). (DOI: 10.1021/acs.langmuir.7b02901) abstract

Adsorption and Diffusion of Fluids in Defective Carbon Nanotubes: Insights from Molecular Simulations, BJ Bucior and GV Kolmakov and JM Male and J Liu and DL Chen and P Kumar and JK Johnson, LANGMUIR, 33, 11834-11844 (2017). (DOI: 10.1021/acs.langmuir.7b02841) abstract

CO2 Absorption in the Ionic Liquids Immobilized on Solid Surface by Molecular Dynamics Simulation, ZQ Tang and LH Lu and ZY Dai and WL Xie and LL Shi and XH Lu, LANGMUIR, 33, 11658-11669 (2017). (DOI: 10.1021/acs.langmuir.7b02044) abstract

Molecular Dynamics Simulations for Loading-Dependent Diffusion of CO2, SO2, CH4, and Their Binary Mixtures in ZIF-10: The Role of Hydrogen Bond, L Li and DS Yang and TR Fisher and Q Qao and Z Yang and N Hu and XS Chen and LL Huang, LANGMUIR, 33, 11543-11553 (2017). (DOI: 10.1021/acs.langmuir.7b01537) abstract

Effect of Adsorbed Alcohol Layers on the Behavior of Water Molecules Confined in a Graphene Nanoslit: A Molecular Dynamics Study, QW Gao and YD Zhu and Y Ruan and YM Zhang and W Zhu and XH Lu and LH Lu, LANGMUIR, 33, 11467-11474 (2017). (DOI: 10.1021/acs.langmuir.7b02038) abstract

Role of Interfaces in Elasticity and Failure of Clay-Organic Nanocomposites: Toughening upon Interface Weakening?, G Hantal and L Brochard and RJM Pellenq and FJ Ulm and B Coasne, LANGMUIR, 33, 11457-11466 (2017). (DOI: 10.1021/acs.langmuir.7b01071) abstract

Investigating Alkylsilane Monolayer Tribology at a Single-Asperity Contact with Molecular Dynamics Simulation, AZ Summers and CR Iacovella and PT Cummings and C McCabe, LANGMUIR, 33, 11270-11280 (2017). (DOI: 10.1021/acs.langmuir.7b02479) abstract

Liquid Adsorption of Organic Compounds on Hematite alpha-Fe2O3 Using ReaxFF, CL Chia and C Avendano and FR Siperstein and S Filip, LANGMUIR, 33, 11257-11263 (2017). (DOI: 10.1021/acs.langmuir.7b02374) abstract

Molecular Simulation of the Phase Diagram of Methane Hydrate: Free Energy Calculations, Direct Coexistence Method, and Hyperparallel Tempering, DL Jin and B Coasne, LANGMUIR, 33, 11217-11230 (2017). (DOI: 10.1021/acs.langmuir.7b02238) abstract

NLDFT Pore Size Distribution in Amorphous Microporous Materials, G Kupgan and TP Liyana-Arachchi and CM Colina, LANGMUIR, 33, 11138-11145 (2017). (DOI: 10.1021/acs.langmuir.7b01961) abstract

Atomic-Level Simulation Study of n-Hexane Pyrolysis on Silicon Carbide Surfaces, MSJ Sajib and M Sarnieegohar and T Wei and K Shing, LANGMUIR, 33, 11102-11108 (2017). (DOI: 10.1021/acs.langmuir.7b03102) abstract

Transformation of topologically close-packed beta-W to body-centered cubic alpha-W: Comparison of experiments and computations, K Barmak and JX Liu and LA Harlan and PH Xiao and J Duncan and G Henkelman, JOURNAL OF CHEMICAL PHYSICS, 147, 152709 (2017). (DOI: 10.1063/1.4995261) abstract

Communication: Is a coarse-grained model for water sufficient to compute Kapitza conductance on non-polar surfaces?, VR Ardham and F Leroy, JOURNAL OF CHEMICAL PHYSICS, 147, 151102 (2017). (DOI: 10.1063/1.5003199) abstract

Self-assembly with colloidal clusters: facile crystal design using connectivity landscape analysis, MB Zanjani and JC Crocker and T Sinno, SOFT MATTER, 13, 7098-7105 (2017). (DOI: 10.1039/c7sm01407d) abstract

Creep-induced anisotropy in covalent adaptable network polymers, DW Hanzon and X He and H Yang and Q Shi and K Yu, SOFT MATTER, 13, 7061-7073 (2017). (DOI: 10.1039/c7sm01174a) abstract

Stratification in binary colloidal polymer films: experiment and simulations, DK Makepeace and A Fortini and A Markov and P Locatelli and C Lindsay and S Moorhouse and R Lind and RP Sear and JL Keddie, SOFT MATTER, 13, 6969-6980 (2017). (DOI: 10.1039/c7sm01267e) abstract

Deformation of water nano-droplets on graphene under the influence of constant and alternative electric fields, M Kargar and A Lohrasebi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 26833-26838 (2017). (DOI: 10.1039/c7cp04433j) abstract

Understanding the structure and reactivity of NiCu nanoparticles: an atomistic model, P Quaino and G Belletti and SA Shermukhamedov and DV Glukhov and E Santos and W Schmickler and R Nazmutdinov, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 26812-26820 (2017). (DOI: 10.1039/c7cp04641c) abstract

Algorithmic developments of the kinetic activation-relaxation technique: Accessing long-time kinetics of larger and more complex systems, M Trochet and A Sauve-Lacoursiere and N Mousseau, JOURNAL OF CHEMICAL PHYSICS, 147, 152712 (2017). (DOI: 10.1063/1.4995426) abstract

Reaction pathways in atomistic models of thin film growth, AL Lloyd and Y Zhou and M Yu and C Scott and R Smith and SD Kenny, JOURNAL OF CHEMICAL PHYSICS, 147, 152719 (2017). (DOI: 10.1063/1.4986402) abstract

Capillary fluctuations of surface steps: An atomistic simulation study for the model Cu(111) system, R Freitas and T Frolov and M Asta, PHYSICAL REVIEW E, 96, 043308 (2017). (DOI: 10.1103/PhysRevE.96.043308) abstract

Energy landscape and diffusion kinetics of lithiated silicon: A kinetic activation-relaxation technique study, M Trochet and N Mousseau, PHYSICAL REVIEW B, 96, 134118 (2017). (DOI: 10.1103/PhysRevB.96.134118) abstract

Molecular Dynamics Simulation of Resin Adsorption at Kaolinite Edge Sites: Effect of Surface Deprotonation on Interfacial Structure, TR Zeitler and JA Greathouse and RT Cygan and JT Fredrich and GR Jerauld, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22787-22796 (2017). (DOI: 10.1021/acs.jpcc.7b06688) abstract

Adsorption of Aqueous Crude Oil Components on the Basal Surfaces of Clay Minerals: Molecular Simulations Including Salinity and Temperature Effects, JA Greathouse and RT Cygan and JT Fredrich and GR Jerauld, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22773-22786 (2017). (DOI: 10.1021/acs.jpcc.7b06454) abstract

The Effects of Terminal Groups on Elastic Asymmetries in Hybrid Molecular Materials, JA Burg and RH Dauskardt, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 9753-9759 (2017). (DOI: 10.1021/acs.jpcb.7b09615) abstract

Molecular Dynamics Simulation Study of Carbon Dioxide, Methane, and Their Mixture in the Presence of Brine, YF Yang and AKN Nair and SY Sun, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 9688-9698 (2017). (DOI: 10.1021/acs.jpcb.7b08118) abstract

Dynamics of Water Monolayers Confined by Chemically Heterogeneous Surfaces: Observation of Surface-Induced Anisotropic Diffusion, MK Jeddi and SRV Castrillon, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 9666-9675 (2017). (DOI: 10.1021/acs.jpcb.7b07454) abstract

Effects of Irradiation on Albite's Chemical Durability, YH Hsiao and EC La Plante and NMA Krishnan and Y Le Pape and N Neithalath and M Bauchy and G Sant, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 7835-7845 (2017). (DOI: 10.1021/acs.jpca.7b05098) abstract

Effect of surface and internal defects on the mechanical properties of metallic glasses, S Kim and S Ryu, SCIENTIFIC REPORTS, 7, 13472 (2017). (DOI: 10.1038/s41598-017-13410-3) abstract

Unconventional two-dimensional vibrations of a decorated carbon nanotube under electric field: linking actuation to advanced sensing ability, BRH de Aquino and M Neek-Amal and MV Milosevic, SCIENTIFIC REPORTS, 7, 13481 (2017). (DOI: 10.1038/s41598-017-12647-2) abstract

Hyperconnected molecular glass network architectures with exceptional elastic properties, JA Burg and MS Oliver and TJ Frot and M Sherwood and V Lee and G Dubois and RH Dauskardt, NATURE COMMUNICATIONS, 8, 1019 (2017). (DOI: 10.1038/s41467-017-01305-w) abstract

Elastocaloric effect on the piezoelectric potential of boron nitride nanotubes, J Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 415308 (2017). (DOI: 10.1088/1361-6463/aa839e) abstract

Knot Energy, Complexity, and Mobility of Knotted Polymers, F Vargas- Lara and AM Hassan and ML Mansfield and JF Douglas, SCIENTIFIC REPORTS, 7, 13374 (2017). (DOI: 10.1038/s41598-017-12461-w) abstract

Mechanocaloric effects in superionic thin films from atomistic simulations, AK Sagotra and D Errandonea and C Cazorla, NATURE COMMUNICATIONS, 8, 963 (2017). (DOI: 10.1038/s41467-017-01081-7) abstract

Structured lonomer Thin Films at Water Interface: Molecular Dynamics Simulation Insight, D Aryal and A Agrawal and D Perahia and GS Grest, LANGMUIR, 33, 11070-11076 (2017). (DOI: 10.1021/acs.langmuir.7b02485) abstract

Effects of Nanopore Charge Decorations on the Translocation Dynamics of DNA, I Jou and M Muthukumar, BIOPHYSICAL JOURNAL, 113, 1664-1672 (2017). (DOI: 10.1016/j.bpj.2017.08.045) abstract

Role of Condensing Particles in Polymer Confinement: A Model for Virus- Packed "Minichromosomes", S Marion and C San Martin and A Siber, BIOPHYSICAL JOURNAL, 113, 1643-1653 (2017). (DOI: 10.1016/j.bpj.2017.08.035) abstract

Thermal conductivity of electron-irradiated graphene, A Weerasinghe and A Ramasubramaniam and D Maroudas, APPLIED PHYSICS LETTERS, 111, 163101 (2017). (DOI: 10.1063/1.4997772) abstract

Thermal conductivity of thermoelectric material beta-Cu2Se: Implications on phonon thermal transport, S Namsani and S Auluck and JK Singh, APPLIED PHYSICS LETTERS, 111, 163903 (2017). (DOI: 10.1063/1.4999405) abstract

Effect of pinning particles on grain boundary motion from interface random walk, DK Chen and T Ghoneim and Y Kulkarni, APPLIED PHYSICS LETTERS, 111, 161606 (2017). (DOI: 10.1063/1.4986294) abstract

Modeling chemical reactions in classical molecular dynamics simulations, JR Gissinger and BD Jensen and KE Wise, POLYMER, 128, 211-217 (2017). (DOI: 10.1016/j.polymer.2017.09.038) abstract

Massive-scale molecular dynamics of ion-irradiated III-V compound semiconductors at the onset of nanopatterning, MA Lively and B Holybee and M Toriyama and JP Allain, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 409, 282-287 (2017). (DOI: 10.1016/j.nimb.2017.04.047) abstract

The tensile effect on crack formation in single crystal silicon irradiated by intense pulsed ion beam, GY Liang and J Shen and J Zhang and HW Zhong and XJ Cui and S Yan and XF Zhang and X Yu and XY Le, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 409, 277-281 (2017). (DOI: 10.1016/j.nimb.2017.04.048) abstract

Standardization of accelerator irradiation procedures for simulation of neutron induced damage in reactor structural materials, L Shao and J Gigax and D Chen and H Kim and FA Garner and J Wang and MB Toloczko, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 409, 251-254 (2017). (DOI: 10.1016/j.nimb.2017.05.026) abstract

Phase evolution of highly immiscible alloys under shear deformation: Kinetic pathways, steady states, and the lever-rule, Y Ashkenazy and N Pant and J Zhou and P Bellon and RS Averback, ACTA MATERIALIA, 139, 205-214 (2017). (DOI: 10.1016/j.actamat.2017.08.014) abstract

Temperature effects on spreading of water nano-droplet on poly(methyl methacrylate): A molecular dynamics simulation study, M Foroutan and H Zahedi and F Esmaeilian, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 1532-1541 (2017). (DOI: 10.1002/polb.24409) abstract

Strain rate dependence of tension and compression behavior in nano- polycrystalline vanadium nitride, T Fu and XH Peng and C Huang and SY Weng and YB Zhao and ZC Wan and N Hu, CERAMICS INTERNATIONAL, 43, 11635-11641 (2017). (DOI: 10.1016/j.ceramint.2017.05.342) abstract

Modeling and simulation of gas transport in carbon-based organic nano- capillaries, M Kazemi and A Takbiri-Borujeni, FUEL, 206, 724-737 (2017). (DOI: 10.1016/j.fuel.2017.04.033) abstract

High pressures in room evacuation processes and a first approach to the dynamics around unconscious pedestrians, FE Cornes and GA Frank and CO Dorso, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 484, 282-298 (2017). (DOI: 10.1016/j.physa.2017.05.013) abstract

Structural evolution and atomic dynamics in Ni-Nb metallic glasses: A molecular dynamics study, TD Xu and XD Wang and H Zhang and QP Cao and DX Zhang and JZ Jiang, JOURNAL OF CHEMICAL PHYSICS, 147, 144503 (2017). (DOI: 10.1063/1.4995006) abstract

Aggregation of flexible polyelectrolytes: Phase diagram and dynamics, AM Tom and R Rajesh and S Vemparala, JOURNAL OF CHEMICAL PHYSICS, 147, 144903 (2017). (DOI: 10.1063/1.4993684) abstract

Commonalities in frequency-dependent viscoelastic damping in glasses in the MHz to THz regime, R Ranganathan and YF Shi and P Keblinski, JOURNAL OF APPLIED PHYSICS, 122, 145103 (2017). (DOI: 10.1063/1.5006036) abstract

Effect of oligonucleic acid (ONA) backbone features on assembly of ONA- star polymer conjugates: a coarse-grained molecular simulation study, JE Condon and A Jayaraman, SOFT MATTER, 13, 6770-6783 (2017). (DOI: 10.1039/c7sm01534h) abstract

Nonexponential kinetics of ion pair dissociation in electrofreezing water, M Alaghemandi and V Koller and JR Green, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 26396-26402 (2017). (DOI: 10.1039/c7cp04572g) abstract

Tunable thermal conductivity along graphene/hexagonal boron-nitride polycrystalline heterostructures, A Vahedi and MHS Lahidjani, EUROPEAN PHYSICAL JOURNAL PLUS, 132, 420 (2017). (DOI: 10.1140/epjp/i2017-11674-6) abstract

Hetero interface and twin boundary mediated strengthening in nano- twinned Cu//Ag multilayered materials, YG Zheng and Q Li and JY Zhang and HF Ye and HW Zhang and LM Shen, NANOTECHNOLOGY, 28, 415705 (2017). (DOI: 10.1088/1361-6528/aa847c) abstract

Structural hierarchy as a key to complex phase selection in Al-Sm, Z Ye and F Zhang and Y Sun and MC Nguyen and SH Zhou and L Zhou and F Meng and RT Ott and E Park and MF Besser and MJ Kramer and ZJ Ding and MI Mendelev and CZ Wang and RE Napolitano and KM Ho, PHYSICAL REVIEW MATERIALS, 1, 055601 (2017). (DOI: 10.1103/PhysRevMaterials.1.055601) abstract

How Confinement-Induced Structures Alter the Contribution of Hydrodynamic and Short-Ranged Repulsion Forces to the Viscosity of Colloidal Suspensions, M Ramaswamy and NYC Lin and BD Leahy and C Ness and AM Fiore and JW Swan and I Cohen, PHYSICAL REVIEW X, 7, 041005 (2017). (DOI: 10.1103/PhysRevX.7.041005) abstract

Interaction of Alkylamines with Cu Surfaces: A Metal-Organic Many-Body Force Field, SH Liu and KA Fichthorn, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22531-22541 (2017). (DOI: 10.1021/acs.jpcc.7b07861) abstract

Bottom-Up Mechanical Nanometrology of Granular Ag Nanoparticles Thin Films, G Benetti and C Caddeo and C Melis and G Ferrini and C Giannetti and N Winckelmans and S Bals and MJ Van Bael and E Cavaliere and L Gavioli and F Banfi, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22434-22441 (2017). (DOI: 10.1021/acs.jpcc.7b05795) abstract

Simulations of Ammonia Adsorption for the Characterization of Acid Sites in Metal-Doped Amorphous Silicates, AM Jystad and A Biancardi and M Caricato, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22258-22267 (2017). (DOI: 10.1021/acs.jpcc.7b08113) abstract

Helium Droplet-Mediated Deposition and Aggregation of Nanoscale Silver Clusters on Carbon Surfaces, R Fernandez-Perea and LF Gomez and C Cabrillo and M Pi and AO Mitrushchenkov and AF Vilesov and MP de Lara- Castells, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22248-22257 (2017). (DOI: 10.1021/acs.jpcc.7b08109) abstract

Solvation Structure of Surface-Supported Amine Fragments: A Molecular Dynamics Study, SJ Sheng and J Fu and BM Wong and JZ Wu, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22156-22163 (2017). (DOI: 10.1021/acs.jpcc.7b07178) abstract

Effective Interactions and Adsorption of Heterocyclic Aromatic Hydrocarbons in Kaolinite Organic Solutions Studied by 3D-RISM-KH Molecular Theory of Solvation, S Hlushak and A Kovalenko, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22092-22104 (2017). (DOI: 10.1021/acs.jpcc.7b06414) abstract

Deconstructing the Confinement Effect upon the Organization and Dynamics of Water in Hydrophobic Nanoporous Materials: Lessons Learned from Zeolites, TC Zhou and P Bai and JI Siepmann and AE Clark, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 22015-22024 (2017). (DOI: 10.1021/acs.jpcc.7b04991) abstract

Morphology and Electronic Properties of N,N'-Ditridecylperylene-3,4,9,10-tetracarboxylic Diimide Layered Aggregates: From Structural Predictions to Charge Transport, A Lorenzoni and M Muccini and F Mercuri, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 21857-21864 (2017). (DOI: 10.1021/acs.jpcc.7b05365) abstract

Self-assembly of a parallelogram black phosphorus ribbon into a nanotube, J Shi and K Cai and LN Liu and QH Qin, SCIENTIFIC REPORTS, 7, 12951 (2017). (DOI: 10.1038/s41598-017-13328-w) abstract

Influence of Ionic Strength on the Deposition of Metal-Phenolic Networks, JL Guo and JJ Richardson and QA Besford and AJ Christofferson and YL Dai and CW Ong and BL Tardy and K Liang and GH Choi and JW Cui and PJ Yoo and I Yarovsky and F Caruso, LANGMUIR, 33, 10616-10622 (2017). (DOI: 10.1021/acs.langmuir.7b02692) abstract

A Polymer Physics Investigation of the Architecture of the Murine Orthologue of the 7q11.23 Human Locus, AM Chiariello and A Esposito and C Annunziatella and S Bianco and L Fiorillo and A Prisco and M Nicodemi, FRONTIERS IN NEUROSCIENCE, 11, 559 (2017). (DOI: 10.3389/fnins.2017.00559) abstract

Hypernetted-chain-like closure of Ornstein-Zernike equation in multibody dissipative particle dynamics, CJ Mo and LZ Qin and LJ Yang, PHYSICAL REVIEW E, 96, 043303 (2017). (DOI: 10.1103/PhysRevE.96.043303) abstract

Extending pressure-matching to inhomogeneous systems via local-density potentials, MR DeLyser and WG Noid, JOURNAL OF CHEMICAL PHYSICS, 147, 134111 (2017). (DOI: 10.1063/1.4999633) abstract

Impact of ionic aggregate structure on ionomer mechanical properties from coarse-grained molecular dynamics simulations, J Sampath and LM Hall, JOURNAL OF CHEMICAL PHYSICS, 147, 134901 (2017). (DOI: 10.1063/1.4985904) abstract

Non-conformal coarse-grained potentials for water, T Rodriguez-Lopez and Y Khalak and M Karttunen, JOURNAL OF CHEMICAL PHYSICS, 147, 134108 (2017). (DOI: 10.1063/1.4985914) abstract

Removing the barrier to the calculation of activation energies: Diffusion coefficients and reorientation times in liquid water, ZA Piskulich and OO Mesele and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 147, 134103 (2017). (DOI: 10.1063/1.4997723) abstract

Crystal orientation-dependent mechanical property and structural phase transition of monolayer molybdenum disulfide, QL Xiong and T Kitamura and ZH Li, JOURNAL OF APPLIED PHYSICS, 122, 135105 (2017). (DOI: 10.1063/1.4996941) abstract

Negative Gaussian curvature induces significant suppression of thermal conduction in carbon crystals, ZW Zhang and J Chen and BW Li, NANOSCALE, 9, 14208-14214 (2017). (DOI: 10.1039/c7nr04944g) abstract

Elucidating the atomistic mechanisms underpinning plasticity in Li-Si nanostructures, X Yan and A Gouissem and PR Guduru and P Sharma, PHYSICAL REVIEW MATERIALS, 1, 055401 (2017). (DOI: 10.1103/PhysRevMaterials.1.055401) abstract

Self-Assembly of Block Copolymer Chains To Promote the Dispersion of Nanoparticles in Polymer Nanocomposites, J Liu and ZX Wang and ZY Zhang and JX Shen and YL Chen and ZJ Zheng and LQ Zhang and AV Lyulin, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 9311-9318 (2017). (DOI: 10.1021/acs.jpcb.7b08670) abstract

Shear Modulus and Shear-Stress Fluctuations in Polymer Glasses, I Kriuchevskyi and JP Wittmer and H Meyer and J Baschnagel, PHYSICAL REVIEW LETTERS, 119, 147802 (2017). (DOI: 10.1103/PhysRevLett.119.147802) abstract

Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle, TD Swinburne and JR Kermode, PHYSICAL REVIEW B, 96, 144102 (2017). (DOI: 10.1103/PhysRevB.96.144102) abstract

Nonequilibrium dynamics of mixtures of active and passive colloidal particles, R Wittkowski and J Stenhammar and ME Cates, NEW JOURNAL OF PHYSICS, 19, 105003 (2017). (DOI: 10.1088/1367-2630/aa8195) abstract

Controllable Interface Junction, In-Plane Heterostructures Capable of Mechanically Mediating On-Demand Asymmetry of Thermal Transports, Y Gao and BX Xu, ACS APPLIED MATERIALS & INTERFACES, 9, 34506-34517 (2017). (DOI: 10.1021/acsami.7b11508) abstract

Computational Study of Low Interlayer Friction in Tin+1Cn (n=1, 2, and 3) MXene, DF Zhang and M Ashton and A Ostadhossein and ACT van Duin and RG Hennig and SB Sinnott, ACS APPLIED MATERIALS & INTERFACES, 9, 34467-34479 (2017). (DOI: 10.1021/acsami.7b09895) abstract

Molecular Fin Effect from Heterogeneous Self-Assembled Monolayer Enhances Thermal Conductance across Hard-Soft Interfaces, XF Wei and T Zhang and TF Luo, ACS APPLIED MATERIALS & INTERFACES, 9, 33740-33748 (2017). (DOI: 10.1021/acsami.7b07169) abstract

Model of wet chemical etching of swift heavy ions tracks, SA Gorbunov and AI Malakhov and RA Rymzhanov and AE Volkov, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 395306 (2017). (DOI: 10.1088/1361-6463/aa8153) abstract

Adhesion of single- and multi-walled carbon nanotubes to silicon substrate: atomistic simulations and continuum analysis, XB Yuan and YS Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 395303 (2017). (DOI: 10.1088/1361-6463/aa81b0) abstract

Force percolation transition of jammed granular systems, SN Pathak and V Esposito and A Coniglio and MP Ciamarra, PHYSICAL REVIEW E, 96, 042901 (2017). (DOI: 10.1103/PhysRevE.96.042901) abstract

Kerogen Swelling and Confinement: Its implication on Fluid Thermodynamic Properties in Shales, M Pathak and H Kweon and M Deo and H Huang, SCIENTIFIC REPORTS, 7, 12530 (2017). (DOI: 10.1038/s41598-017-12982-4) abstract

Hybrid Atomistic-Continuum Simulation of Nanostructure Defect-Induced Bubble Growth, YJ Mao and B Zhang and CL Chen and YW Zhang, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 139, 104503 (2017). (DOI: 10.1115/1.4036692) abstract

Effect of voids on nanoindentation response of Fe-10% Cr alloys using molecular dynamics simulation, M Abu-Shams and I Shabib, MATERIALS EXPRESS, 7, 329-340 (2017). (DOI: 10.1166/mex.2017.1384) abstract

Ultrathin thermoresponsive self-folding 3D graphene, WA Xu and Z Qin and CT Chen and HR Kwag and QL Ma and A Sarkar and MJ Buehler and DH Gracias, SCIENCE ADVANCES, 3, e1701084 (2017). (DOI: 10.1126/sciadv.1701084) abstract

An efficient size-dependent shear deformable shell model and molecular dynamics simulation for axial instability analysis of silicon nanoshells, S Sahmani and MM Aghdam and M Bahrami, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 77, 263-279 (2017). (DOI: 10.1016/j.jmgm.2017.08.015) abstract

Torsional behavior of chiral single-walled and double-walled carbon nanotubes, H Dian-Rong and Z Lei and D Ya-Fei and L Cheng-Lin, MATERIALS RESEARCH EXPRESS, 4, 105004 (2017). (DOI: 10.1088/2053-1591/aa8c93) abstract

A comparative study of mechanical properties of Ni < 001 > nanowires from atomistic calculations, M Muralles and D Choi and B Lee, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 31, 4887-4893 (2017). (DOI: 10.1007/s12206-017-0936-0) abstract

Anomalous boundary deformation induced by enclosed active particles, WD Tian and Y Gu and YK Guo and K Chen, CHINESE PHYSICS B, 26, 100502 (2017). (DOI: 10.1088/1674-1056/26/10/100502) abstract

Accelerating large-scale phase-field simulations with GPU, XM Shi and HB Huang and GP Cao and XQ Ma, AIP ADVANCES, 7, 105216 (2017). (DOI: 10.1063/1.5003709) abstract

Thermal transport characterization of hexagonal boron nitride nanoribbons using molecular dynamics simulation, AI Khan and IA Navid and M Noshin and S Subrina, AIP ADVANCES, 7, 105110 (2017). (DOI: 10.1063/1.4997036) abstract

First-principles investigation of oxygen-excess defects in amorphous silica, ZH Chen and JW Wang and Y Song and X Zuo, AIP ADVANCES, 7, 105118 (2017). (DOI: 10.1063/1.4998280) abstract

Thermal Energy Transport across Hard-Soft Interfaces, XF Wei and T Zhang and TF Luo, ACS ENERGY LETTERS, 2, 2283-2292 (2017). (DOI: 10.1021/acsenergylett.7b00570) abstract

Morphological Expressions of Crater Infill Collapse: Model Simulations of Chaotic Terrains on Mars, M Roda and G Marketos and J Westerweel and R Govers, GEOCHEMISTRY GEOPHYSICS GEOSYSTEMS, 18, 3687-3699 (2017). (DOI: 10.1002/2017GC006933) abstract

Molecular Mechanics of the Moisture Effect on Epoxy/Carbon Nanotube Nanocomposites, LH Tam and C Wu, NANOMATERIALS, 7, 324 (2017). (DOI: 10.3390/nano7100324) abstract

Molecular Dynamics Simulation of Crack Propagation in Nanoscale Polycrystal Nickel Based on Different Strain Rates, YQ Zhang and SY Jiang, METALS, 7, 432 (2017). (DOI: 10.3390/met7100432) abstract

Size Effect and Deformation Mechanism in Twinned Copper Nanowires, JP Sun and C Li and J Han and XY Shao and XW Yang and H Liu and D Song and AB Ma, METALS, 7, 438 (2017). (DOI: 10.3390/met7100438) abstract

Synergistic effect of temperature and point defect on the mechanical properties of single layer and bi-layer graphene, S Debroy and VP Kumar and KV Sekhar and SG Acharyya and A Acharyya, SUPERLATTICES AND MICROSTRUCTURES, 110, 205-214 (2017). (DOI: 10.1016/j.spmi.2017.08.040) abstract

Influence of Momentum and Energy on Materials: An Experimental and Molecular Dynamics Approach for Impact Phenomena, H Winkelmann and H Rojacz and SJ Eder and M Varga and S Nugent, STEEL RESEARCH INTERNATIONAL, 88, UNSP 1600445 (2017). (DOI: 10.1002/srin.201600445) abstract

Thermal conductivity of Cu2Se taking into account the influence of mobile copper ions, LP Bulat and AA Ivanov and VB Osvenskii and DA Pshenay-Severin and AI Sorokin, PHYSICS OF THE SOLID STATE, 59, 2097-2102 (2017). (DOI: 10.1134/S1063783417100080) abstract

Pressure-driven water permeation through multilayer graphene nanosheets, HT Kieu and B Liu and K Zhou and AWK Law, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 254, 1700074 (2017). (DOI: 10.1002/pssb.201700074) abstract

Salt Responsive Morphologies of ssDNA-Based Triblock Polyelectrolytes in Semi-Dilute Regime: Effect of Volume Fractions and Polyelectrolyte Length, NK Li and H Kuang and WH Fuss and S Zauscher and E Kokkoli and YG Yingling, MACROMOLECULAR RAPID COMMUNICATIONS, 38, 1700422 (2017). (DOI: 10.1002/marc.201700422) abstract

Pullout Behavior of Large-diameter Collapsed Double-walled Carbon Nanotubes, T Ma and HF Tan and JZ Wei, JOURNAL OF WUHAN UNIVERSITY OF TECHNOLOGY-MATERIALS SCIENCE EDITION, 32, 1001-1007 (2017). (DOI: 10.1007/s11595-017-1702-y) abstract

Molecular-Dynamics-Derived Gas-Surface Models for Use in Direct- Simulation Monte Carlo, NA Mehta and DA Levin, JOURNAL OF THERMOPHYSICS AND HEAT TRANSFER, 31, 757-771 (2017). (DOI: 10.2514/1.T4934) abstract

Estimation of adsorbed-phase density of methane in realistic overmature kerogen models using molecular simulations for accurate gas in place calculations, F Perez and D Devegowda, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 46, 865-872 (2017). (DOI: 10.1016/j.jngse.2017.08.008) abstract

Investigation of the 'double cross' splitting mechanism of single- crystal diamond under nanoindentation via molecular dynamics simulation, LY Wang and H Ke and J Ma and J Liu, JOURNAL OF MOLECULAR MODELING, 23, 299 (2017). (DOI: 10.1007/s00894-017-3467-9) abstract

Investigation of thermal transport behavior in YSZ and LZ/YSZ coupled system between 1273 and 1473 K using molecular dynamics simulation, XZ Wang and QY Chen and S Pilla and GY Liang, JOURNAL OF MOLECULAR LIQUIDS, 244, 464-468 (2017). (DOI: 10.1016/j.molliq.2017.09.001) abstract

Water distribution in layers of an aqueous film on the titanium dioxide surface: A molecular dynamic simulation approach, KH Babazadeh and M Foroutan, JOURNAL OF MOLECULAR LIQUIDS, 244, 291-300 (2017). (DOI: 10.1016/j.molliq.2017.09.020) abstract

Selective cation depletion from an ionic liquid droplet under an electric field, MM Ahn and YD Yang and DJ Im and JM Oh and IS Kang, JOURNAL OF MOLECULAR LIQUIDS, 244, 117-123 (2017). (DOI: 10.1016/j.molliq.2017.08.114) abstract

MD study of structure and dynamic properties of the 1-n-alkyl-3-methylimidazolium tris(perfluoroalkyl)trifluorophosphate ionic liquids, K Gholizadeh and S Yeganegi and AA Rostami, JOURNAL OF MOLECULAR LIQUIDS, 244, 77-84 (2017). (DOI: 10.1016/j.molliq.2017.08.107) abstract

Oligolignols within lignin-adhesive formulations drive their Young's modulus: A ReaxFF-MD study, P Lopez-Albarran and A Pizzi and P Navarro- Santos and R Hernandez-Esparza and J Garza, INTERNATIONAL JOURNAL OF ADHESION AND ADHESIVES, 78, 227-233 (2017). (DOI: 10.1016/j.ijadhadh.2017.08.003) abstract

Molecular dynamics simulation method applied to nanocavities replication via injection moulding, J Pina-Estany and AA Garcia- Granada, INTERNATIONAL COMMUNICATIONS IN HEAT AND MASS TRANSFER, 87, 1-5 (2017). (DOI: 10.1016/j.icheatmasstransfer.2017.06.018) abstract

Visualization of fracture progression in peridynamics, M Bussler and P Diehl and D Pfluger and S Frey and F Sadlo and T Ertl and MA Schweitzer, COMPUTERS & GRAPHICS-UK, 67, 45-57 (2017). (DOI: 10.1016/j.cag.2017.05.003) abstract

Reliability of Constant Charge Method for Molecular Dynamics Simulations on EDLCs in Nanometer and Sub-Nanometer Spaces, JY Yang and Z Bo and HC Yang and HL Qi and J Kong and JH Yan and KF Cen, CHEMELECTROCHEM, 4, 2486-2493 (2017). (DOI: 10.1002/celc.201700447) abstract

Molecular Dynamics Simulations and Experimental Investigations of Atomic Diffusion Behavior at Bonding Interface in an Explosively Welded Al/Mg Alloy Composite Plate, TT Zhang and WX Wang and J Zhou and XQ Cao and RS Xie and Y Wei, ACTA METALLURGICA SINICA-ENGLISH LETTERS, 30, 983-991 (2017). (DOI: 10.1007/s40195-017-0628-x) abstract

How precise can atoms of a nanocluster be located in 3D using a tilt series of scanning transmission electron microscopy images?, M Alania and A De Backer and I Lobato and FF Krause and D Van Dyck and A Rosenauer and S Van Aert, ULTRAMICROSCOPY, 181, 134-143 (2017). (DOI: 10.1016/j.ultramic.2016.12.013) abstract

Optimization of NBED simulations for disc-detection measurements, T Grieb and FF Krause and C Mahr and D Zillmann and K Muller-Caspary and M Schowalter and A Rosenauer, ULTRAMICROSCOPY, 181, 50-60 (2017). (DOI: 10.1016/j.ultramic.2017.04.015) abstract

Influence of surface relaxation of strained layers on atomic resolution ADF imaging, A Beyer and L Duschek and J Belz and JO Oelerich and K Jandieri and K Volz, ULTRAMICROSCOPY, 181, 8-16 (2017). (DOI: 10.1016/j.ultramic.2017.04.019) abstract

Computational simulation study of the influence of faujasite Si/Al ratio on CO2 capture by temperature swing adsorption, H Prats and D Bahamon and X Gimenez and P Gamallo and R Sayos, JOURNAL OF CO2 UTILIZATION, 21, 261-269 (2017). (DOI: 10.1016/j.jcou.2017.07.013) abstract

Atomistic simulations of graphite etching at realistic time scales, DUB Aussems and KM Bal and TW Morgan and MCMV De Sandenac and EC Neyts, CHEMICAL SCIENCE, 8, 7160-7168 (2017). (DOI: 10.1039/c7sc02763j) abstract

Glycan Reader is improved to recognize most sugar types and chemical modifications in the Protein Data Bank, SJ Park and J Lee and DS Patel and HJ Ma and HS Lee and S Jo and W Im, BIOINFORMATICS, 33, 3051-3057 (2017). (DOI: 10.1093/bioinformatics/btx358) abstract

A plate model for multilayer graphene sheets and its finite element implementation via corotational formulation, M Kim and S Im, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 325, 102-138 (2017). (DOI: 10.1016/j.cma.2017.06.034) abstract

Atomistic study of hydrogen embrittlement of grain boundaries in nickel: II. Decohesion, A Tehranchi and WA Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 075013 (2017). (DOI: 10.1088/1361-651X/aa87a6) abstract

Modelling parallel overhead from simple run-time records, S Hofinger and E Haunschmid, JOURNAL OF SUPERCOMPUTING, 73, 4390-4406 (2017). (DOI: 10.1007/s11227-017-2023-9) abstract

Atomistic to coarse grained simulations of diffusion of small molecules into polymeric matrix, EQ Lin and XR You and RM Kriegel and RD Moffitt and RC Batra, COMPUTATIONAL MATERIALS SCIENCE, 138, 448-461 (2017). (DOI: 10.1016/j.commatsci.2017.07.011) abstract

Investigation into the effect of doping of boron and nitrogen atoms in the mechanical properties of single-layer polycrystalline graphene, M Izadifar and R Abadi and AN Jam and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 138, 435-447 (2017). (DOI: 10.1016/j.commatsci.2017.06.038) abstract

Molecular simulations of cement based materials: A comparison between first principles and classical force field calculations, SM Mutisya and JM de Almeida and CR Miranda, COMPUTATIONAL MATERIALS SCIENCE, 138, 392-402 (2017). (DOI: 10.1016/j.commatsci.2017.07.009) abstract

Effect of the accuracy of interatomic force constants on the prediction of lattice thermal conductivity, H Xie and XK Gu and H Bao, COMPUTATIONAL MATERIALS SCIENCE, 138, 368-376 (2017). (DOI: 10.1016/j.commatsci.2017.06.047) abstract

Kinetics of dislocation cross-slip: A molecular dynamics study, E Oren and E Yahel and G Makov, COMPUTATIONAL MATERIALS SCIENCE, 138, 246-254 (2017). (DOI: 10.1016/j.commatsci.2017.06.039) abstract

Thermal characteristics of graphene nanosheet with graphane domains of varying morphologies, AR Wei and YF Li and Y Li and H Ye, COMPUTATIONAL MATERIALS SCIENCE, 138, 192-198 (2017). (DOI: 10.1016/j.commatsci.2017.06.037) abstract

Beat phenomenon in metal nanowires: A molecular dynamics study, ZQ Zheng and E Li and N Ding and X Xu, COMPUTATIONAL MATERIALS SCIENCE, 138, 117-127 (2017). (DOI: 10.1016/j.commatsci.2017.06.024) abstract

Strength and plastic deformation behavior of nanolaminate composites with pre-existing dislocations, M Damadam and S Shao and I Salehinia and I Mastorakos and G Ayoub and HM Zbib, COMPUTATIONAL MATERIALS SCIENCE, 138, 42-48 (2017). (DOI: 10.1016/j.commatsci.2017.06.016) abstract

Molecular dynamics simulation studies on the influence of aspect ratio on tensile deformation and failure behaviour of (100) copper nanowires, P Rohith and G Sainath and BK Choudhary, COMPUTATIONAL MATERIALS SCIENCE, 138, 34-41 (2017). (DOI: 10.1016/j.commatsci.2017.06.019) abstract

Microstructural investigation of the hardening mechanism in fcc crystals during high rate deformations, M Yaghoobi and GZ Voyiadjis, COMPUTATIONAL MATERIALS SCIENCE, 138, 10-15 (2017). (DOI: 10.1016/j.commatsci.2017.06.003) abstract

Solute effects on edge dislocation pinning in complex alpha-Fe alloys, MI Pascuet and E Martinez and G Monnet and L Malerba, JOURNAL OF NUCLEAR MATERIALS, 494, 311-321 (2017). (DOI: 10.1016/j.jnucmat.2017.07.049) abstract

Presence of retained crystalline seed necessary for bicrystal-liquid- bicrystal phase transformation, KV Reddy and M Meraj and S Pal, JOURNAL OF CRYSTAL GROWTH, 475, 307-315 (2017). (DOI: 10.1016/j.jcrysgro.2017.07.008) abstract

The characterisation of the "X'' crystal structure in the Stillinger- Weber potential, D Fijan and M Wilson, CHEMICAL PHYSICS LETTERS, 685, 316-321 (2017). (DOI: 10.1016/j.cplett.2017.07.083) abstract

Interaction between polymer-coated carbon nanotubes with coarse-grained computations, MD Vo and DV Papavassiliou, CHEMICAL PHYSICS LETTERS, 685, 77-83 (2017). (DOI: 10.1016/j.cplett.2017.07.037) abstract

Wetting kinetics of nanodroplets on lyophilic nanopillar-arrayed surfaces: A molecular dynamics study, DY Zong and Z Yang and YY Duan, CHEMICAL PHYSICS LETTERS, 685, 27-33 (2017). (DOI: 10.1016/j.cplett.2017.07.013) abstract

Water and salt permeability of monolayer graph-n-yne: Molecular dynamics simulations, BZ Wu and HB Jin and JR Yin and W Zhang and XQ Tang and P Zhang and YH Ding, CARBON, 123, 688-694 (2017). (DOI: 10.1016/j.carbon.2017.08.005) abstract

Molecular dynamics study of phonon transport in graphyne nanotubes, A Ramazani and A Reihani and A Soleimani and R Larson and V Sundararaghavan, CARBON, 123, 635-644 (2017). (DOI: 10.1016/j.carbon.2017.07.093) abstract

Electronic, optical and thermal properties of highly stretchable 2D carbon Ene-yne graphyne, B Mortazavi and M Shahrokhi and T Rabczuk and LFC Pereira, CARBON, 123, 344-353 (2017). (DOI: 10.1016/j.carbon.2017.07.066) abstract

Heat flow diversion in supported graphene nanomesh, AY Nobakht and S Shin and KD Kihm and DC Marable and W Lee, CARBON, 123, 45-53 (2017). (DOI: 10.1016/j.carbon.2017.07.025) abstract

Mechanical failure of metal/ceramic interfacial regions under shear loading, XM Zhang and B Zhang and Y Mu and S Shao and CD Wick and BR Ramachandran and WJ Meng, ACTA MATERIALIA, 138, 224-236 (2017). (DOI: 10.1016/j.actamat.2017.07.053) abstract

Deformation response of AgCu interfaces investigated by in situ and ex situ TEM straining and MD simulations, BP Eftink and A Li and I Szlufarska and NA Mara and IM Robertson, ACTA MATERIALIA, 138, 212-223 (2017). (DOI: 10.1016/j.actamat.2017.07.051) abstract

Formation of prismatic loops in AN and GaN under nanoindentation, HG Xiang and HT Li and T Fu and C Huang and XH Peng, ACTA MATERIALIA, 138, 131-139 (2017). (DOI: 10.1016/j.actamat.2017.06.045) abstract

The effect of grain orientation on nanoindentation behavior of model austenitic alloy Fe-20Cr-25Ni, TY Chen and LZ Tan and ZZ Lu and HX Xu, ACTA MATERIALIA, 138, 83-91 (2017). (DOI: 10.1016/j.actamat.2017.07.028) abstract

Using spatial cross-correlation image analysis to characterize the influence of strain rate on plastic damage in molecular dynamics simulations, D Li and BJ Reich and DW Brenner, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 075010 (2017). (DOI: 10.1088/1361-651X/aa86c1) abstract

Aliphatic isocyanurates and polyisocyanurate networks, PJ Driest and V Lenzi and LSA Marques and MMD Ramos and DJ Dijkstra and FU Richter and D Stamatialis and DW Grijpma, POLYMERS FOR ADVANCED TECHNOLOGIES, 28, 1299-1304 (2017). (DOI: 10.1002/pat.3891) abstract

Implementation of rotational resistance models: A critical appraisal, X Huang and KJ Hanley and C O'Sullivan and CY Kwok, PARTICUOLOGY, 34, 14-23 (2017). (DOI: 10.1016/j.partic.2016.08.007) abstract

Effects of Cyclic Loading Performance on Grain Boundary Motion of Nanocrystalline Ni, P Wang and XH Yang and D Peng, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 48A, 4977-4989 (2017). (DOI: 10.1007/s11661-017-4261-0) abstract

Feasibility of using bulk metallic glass for self-expandable stent applications, GP Kumar and M Jafary-Zadeh and R Tavakoli and FS Cui, JOURNAL OF BIOMEDICAL MATERIALS RESEARCH PART B-APPLIED BIOMATERIALS, 105, 1874-1882 (2017). (DOI: 10.1002/jbm.b.33718) abstract

Multiscale crystal defect dynamics: A coarse-grained lattice defect model based on crystal microstructure, DD Lyu and SF Li, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 107, 379-410 (2017). (DOI: 10.1016/j.jmps.2017.07.006) abstract

Thermal fluctuations and effective bending stiffness of elastic thin sheets and graphene: A nonlinear analysis, F Ahmadpoor and P Wang and R Huang and P Sharma, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 107, 294-319 (2017). (DOI: 10.1016/j.jmps.2017.07.011) abstract

Stability of stacking fault tetrahedron in twin boundary bicrystal copper under shear, LP Wu and WS Yu and SL Hu and SP Shen, INTERNATIONAL JOURNAL OF PLASTICITY, 97, 246-258 (2017). (DOI: 10.1016/j.ijplas.2017.06.005) abstract

Dislocation core effects on slip response of NiTi- a key to understanding shape memory, S Alkan and H Sehitoglu, INTERNATIONAL JOURNAL OF PLASTICITY, 97, 126-144 (2017). (DOI: 10.1016/j.ijplas.2017.05.012) abstract

Shock responses of nanoporous aluminum by molecular dynamics simulations, MZ Xiang and JZ Cui and YT Yang and Y Liao and K Wang and Y Chen and J Chen, INTERNATIONAL JOURNAL OF PLASTICITY, 97, 24-45 (2017). (DOI: 10.1016/j.ijplas.2017.05.008) abstract

Observation of deflagration wave in energetic materials using reactive molecular dynamics, K Joshi and S Chaudhuri, COMBUSTION AND FLAME, 184, 20-29 (2017). (DOI: 10.1016/j.combustflame.2017.05.009) abstract

Stability of nanocrystalline Ni-based alloys: coupling Monte Carlo and molecular dynamics simulations, O Waseda and H Goldenstein and GFBLE Silva and A Neiva and P Chantrenne and J Morthomas and M Perez and CS Becquart and RGA Veiga, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 075005 (2017). (DOI: 10.1088/1361-651X/aa83ef) abstract

celIGPU: Massively parallel simulations of dynamic vertex models, DM Sussman, COMPUTER PHYSICS COMMUNICATIONS, 219, 400-406 (2017). (DOI: 10.1016/j.cpc.2017.06.001) abstract

A hybrid algorithm for parallel molecular dynamics simulations, CM Mangiardi and R Meyer, COMPUTER PHYSICS COMMUNICATIONS, 219, 196-208 (2017). (DOI: 10.1016/j.cpc.2017.05.020) abstract

Accurate classical short-range forces for the study of collision cascades in Fe-Ni-Cr, LK Beland and A Tamm and S Mu and GD Samolyuk and YN Osetsky and A Aabloo and M Klintenberg and A Caro and RE Stoller, COMPUTER PHYSICS COMMUNICATIONS, 219, 11-19 (2017). (DOI: 10.1016/j.cpc.2017.05.001) abstract

Electrohydrodynamics of spherical polyampholyte-grafted nanoparticles: Multiscale simulations by coupling of molecular dynamics and lattice- boltzmann method, QQ Cao and LJ Li and CC Zuo, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 1435-1447 (2017). (DOI: 10.1002/polb.24395) abstract

A multiscale approach to predict the mixed gas separation performance of glassy polymeric membranes for CO2 capture: the case of CO2/CH4 mixture in Matrimid (R), E Ricci and M Minelli and MG De Angelis, JOURNAL OF MEMBRANE SCIENCE, 539, 88-100 (2017). (DOI: 10.1016/j.memsci.2017.05.068) abstract

Understanding the effect of zeolite crystal expansion/contraction on separation performance of NaA zeolite membrane: A combined experimental and molecular simulation study, FY Qu and R Shi and L Peng and YT Zhang and XH Gu and XY Wang and S Murad, JOURNAL OF MEMBRANE SCIENCE, 539, 14-23 (2017). (DOI: 10.1016/j.memsci.2017.05.057) abstract

Adhesionless and near-ideal contact behavior of graphene on Cu thin film, M Hammad and JJ Adjizian and CH Sacre and B Huet and JC Charlier and JP Raskin and T Pardoen, CARBON, 122, 446-450 (2017). (DOI: 10.1016/j.carbon.2017.06.037) abstract

Reduced grain boundary energies in rare-earth doped MgAl2O4 spinel and consequent grain growth inhibition, MM Hasan and PP Dholabhai and S Dey and BP Uberuaga and RHR Castro, JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 37, 4043-4050 (2017). (DOI: 10.1016/j.jeurceramsoc.2017.04.073) abstract

Evaporation of a nanodroplet on a rough substrate, YJ Sun and T Huang and JF Zhao and Y Chen, FRONTIERS OF PHYSICS, 12, 126401 (2017). (DOI: 10.1007/s11467-016-0631-0) abstract

Wrinkling and wrinkling-suppression in graphene membranes with frozen zone, M Li and YZ Niu and HP Wu and XP Zhang and YJ Luo and Z Kang, THIN SOLID FILMS, 638, 345-353 (2017). (DOI: 10.1016/j.tsf.2017.08.009) abstract

Simulation study of the effect of strain rate on the mechanical properties and tensile deformation of gold nanowire, GJ Shi and JG Wang and ZY Hou and Z Wang and RS Liu, MODERN PHYSICS LETTERS B, 31, 1750247 (2017). (DOI: 10.1142/S0217984917502475) abstract

GENESIS 1.1: A hybrid-parallel molecular dynamics simulator with enhanced sampling algorithms on multiple computational platforms, C Kobayashi and J Jung and Y Matsunaga and T Mori and T Ando and K Tamura and M Kamiya and Y Sugita, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 2193-2206 (2017). (DOI: 10.1002/jcc.24874) abstract

An interaction potential to study the thermal structure evolution of a thermoelectric material: -Cu2Se, S Namsani and B Gahtori and S Auluck and JK Singh, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 2161-2170 (2017). (DOI: 10.1002/jcc.24865) abstract

Defects at the Si(001)/a-SiO2 interface: Analysis of structures generated with classical force fields and density functional theory, E Mehes and CH Patterson, PHYSICAL REVIEW MATERIALS, 1, 044602 (2017). (DOI: 10.1103/PhysRevMaterials.1.044602) abstract

Shock-wave propagation and reflection in semicrystalline polyethylene: A molecular-level investigation, RM Elder and TC O'Connor and TL Chantawansri and YR Sliozberg and TW Sirk and IC Yeh and MO Robbins and JW Andzelm, PHYSICAL REVIEW MATERIALS, 1, 043606 (2017). (DOI: 10.1103/PhysRevMaterials.1.043606) abstract

The optimal particle-mesh interpolation basis, H Wang and J Fang and XY Gao, JOURNAL OF CHEMICAL PHYSICS, 147, 124107 (2017). (DOI: 10.1063/1.4994857) abstract

Molecular dynamics with rigid bodies: Alternative formulation and assessment of its limitations when employed to simulate liquid water, AJ Silveira and CRA Abreu, JOURNAL OF CHEMICAL PHYSICS, 147, 124104 (2017). (DOI: 10.1063/1.5003636) abstract

Molecular simulation study of CO2 and N-2 absorption in a phosphonium based organic ionic plastic crystal, VS Kandagal and FF Chen and E Jonsson and JM Pringle and M Forsyth, JOURNAL OF CHEMICAL PHYSICS, 147, 124703 (2017). (DOI: 10.1063/1.4993654) abstract

Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces, M Fitzner and L Joly and M Ma and GC Sosso and A Zen and A Michaelides, JOURNAL OF CHEMICAL PHYSICS, 147, 121102 (2017). (DOI: 10.1063/1.4997698) abstract

Interlayer shear behaviors of graphene-carbon nanotube network, HS Qin and YL Liu, JOURNAL OF APPLIED PHYSICS, 122, 125108 (2017). (DOI: 10.1063/1.4992025) abstract

Morphology of a self-doped conducting oligomer for green energy applications, JF Franco-Gonzalez and E Pavlopoulou and E Stavrinidou and R Gabrielsson and DT Simon and M Berggren and IV Zozoulenko, NANOSCALE, 9, 13717-13724 (2017). (DOI: 10.1039/c7nr04617k) abstract

Unusually low and density-insensitive thermal conductivity of three- dimensional gyroid graphene, GS Jung and J Yeo and ZT Tian and Z Qin and MJ Buehler, NANOSCALE, 9, 13477-13484 (2017). (DOI: 10.1039/c7nr04455k) abstract

Diffusion, Nucleation, and Self-Optimization in the Forming Process of Graphene in Annealed Nickel-Carbon Alloy, YF Li and Y Wu and Y Zhou and J Li and YR Duan and T Li and ZY Zhao and H Li, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 21001-21010 (2017). (DOI: 10.1021/acs.jpcc.7b06620) abstract

Structural and Dynamic Heterogeneity of Capillary Wave Fronts at Aqueous Interfaces, TC Zhou and A McCue and Y Ghadar and I Bako and AE Clark, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 9052-9062 (2017). (DOI: 10.1021/acs.jpcb.7b07406) abstract

Synthesis of 2D/3D carbon hybrids by heterogeneous space-confined effect for electrochemical energy storage, S Zhu and K Xu and SM Sui and JJ Li and LY Ma and CN He and EZ Liu and F He and CS Shi and L Miao and JJ Jiang and NQ Zhao, JOURNAL OF MATERIALS CHEMISTRY A, 5, 19175-19183 (2017). (DOI: 10.1039/c7ta05710e) abstract

The Quasi-Coarse-Grained Dynamics Method to Unravel the Mesoscale Evolution of Defects/Damage during Shock Loading and Spall Failure of Polycrystalline Al Microstructures, G Agarwal and RR Valisetty and RR Namburu and AM Rajendran and AM Dongare, SCIENTIFIC REPORTS, 7, 12376 (2017). (DOI: 10.1038/s41598-017-12340-4) abstract

Smoothed particle hydrodynamics study of the roughness effect on contact angle and droplet flow, E Shigorina and J Kordilla and AM Tartakovsky, PHYSICAL REVIEW E, 96, 033115 (2017). (DOI: 10.1103/PhysRevE.96.033115) abstract

Graphene-Titanium Interfaces from Molecular Dynamics Simulations, AF Fonseca and T Liang and DF Zhang and K Choudhary and SR Phillpot and SB Sinnott, ACS APPLIED MATERIALS & INTERFACES, 9, 33288-33297 (2017). (DOI: 10.1021/acsami.7b09469) abstract

Elastic-plastic properties of graphene engineered by oxygen functional groups, Y Hou and YB Zhu and XY Liu and ZH Dai and LQ Liu and HA Wu and Z Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 385305 (2017). (DOI: 10.1088/1361-6463/aa7fd4) abstract

Nonequilibrium Chromosome Looping via Molecular Slip Links, CA Brackley and J Johnson and D Michieletto and AN Morozov and M Nicodemi and PR Cook and D Marenduzzo, PHYSICAL REVIEW LETTERS, 119, 138101 (2017). (DOI: 10.1103/PhysRevLett.119.138101) abstract

PRISM Theory Study of Amphiphilic Block Copolymer Solutions with Varying Copolymer Sequence and Composition, I Lyubimov and DJ Beltran- Villegas and A Jayaraman, MACROMOLECULES, 50, 7419-7431 (2017). (DOI: 10.1021/acs.macromol.7b01419) abstract

Atomistic Simulation of a Thermoplastic Polyurethane and Micromechanical Modeling, N Lempesis and PJ in 't Veld and GC Rutledge, MACROMOLECULES, 50, 7399-7409 (2017). (DOI: 10.1021/acs.macromol.7b01296) abstract

Structure and Dynamics of Ionic Block Copolymer Melts: Computational Study, D Aryal and A Agrawal and D Perahia and GS Grest, MACROMOLECULES, 50, 7388-7398 (2017). (DOI: 10.1021/acs.macromol.7b00724) abstract

Domain Spacing and Composition Profile Behavior in Salt-Doped Cyclic vs Linear Block Polymer Thin Films: A Joint Experimental and Simulation Study, TE Gartner and T Kubo and Y Seo and M Tansky and LM Hall and BS Sumerlin and TH Epps, MACROMOLECULES, 50, 7169-7176 (2017). (DOI: 10.1021/acs.macromol.7b01338) abstract

Polymer-Grafted Nanoparticle Membranes with Controllable Free Volume, CR Bilchak and E Buenning and M Asai and K Zhang and CJ Duming and SK Kumar and YC Huang and BC Benicewicz and DW Gidley and SW Cheng and AP Sokolov and M Minelli and F Doghieri, MACROMOLECULES, 50, 7111-7120 (2017). (DOI: 10.1021/acs.macromol.7b01428) abstract

Investigation of the Effects of Sodium Dicarboxylates on the Crystal Habit of Calcium Sulfate alpha-Hemihydrate, YB Tang and JM Gao, LANGMUIR, 33, 9637-9644 (2017). (DOI: 10.1021/acs.langmuir.7b02380) abstract

How nanobubbles lose stability: Effects of surfactants, QX Xiao and YW Liu and ZJ Guo and ZP Liu and XR Zhang, APPLIED PHYSICS LETTERS, 111, 131601 (2017). (DOI: 10.1063/1.5000831) abstract

Effect of room temperature lattice vibration on the electron transport in graphene nanoribbons, YY Liu and BL Li and SZ Chen and XW Jiang and KQ Chen, APPLIED PHYSICS LETTERS, 111, 133107 (2017). (DOI: 10.1063/1.4999127) abstract

Nanoscale simulation of the lithium ion interaction with defective silicene, AY Galashev and KA Ivanichkina, PHYSICS LETTERS A, 381, 3079-3083 (2017). (DOI: 10.1016/j.physleta.2017.07.040) abstract

Discrete breathers in graphane in thermal equilibrium, JA Baimova and RT Murzaev and AI Rudskoy, PHYSICS LETTERS A, 381, 3049-3053 (2017). (DOI: 10.1016/j.physleta.2017.07.027) abstract

Effects of viscous heating and wall-fluid interaction energy on rate- dependent slip behavior of simple fluids, LY Bao and NV Priezjev and HB Hu and K Luo, PHYSICAL REVIEW E, 96, 033110 (2017). (DOI: 10.1103/PhysRevE.96.033110) abstract

Ab initio molecular dynamics simulations of SO2 solvation in choline chloride/glycerol deep eutectic solvent, A Korotkevich and DS Firaha and AAH Padua and B Kirchner, FLUID PHASE EQUILIBRIA, 448, 59-68 (2017). (DOI: 10.1016/j.fluid.2017.03.024) abstract

Increasing fracture strength in bulk metallic glasses using ultrasonic nanocrystal surface modification, C Ma and HF Qin and ZC Ren and SC O'Keeffe and J Stevick and GL Doll and YL Dong and B Winiarski and C Ye, JOURNAL OF ALLOYS AND COMPOUNDS, 718, 246-253 (2017). (DOI: 10.1016/j.jallcom.2017.05.056) abstract

Structural and dynamical characterization of water on the Au (100) and graphene surfaces: A molecular dynamics simulation approach, M Foroutan and M Darvishi and SM Fatemi, PHYSICAL REVIEW E, 96, 033312 (2017). (DOI: 10.1103/PhysRevE.96.033312) abstract

Photonic band structure of diamond colloidal crystals in a cholesteric liquid crystal, S Changizrezaei and C Denniston, PHYSICAL REVIEW E, 96, 032702 (2017). (DOI: 10.1103/PhysRevE.96.032702) abstract

What makes a good descriptor for heterogeneous ice nucleation on OH- patterned surfaces, P Pedevilla and M Fitzner and A Michaelides, PHYSICAL REVIEW B, 96, 115441 (2017). (DOI: 10.1103/PhysRevB.96.115441) abstract

Study of the conformation of polyelectrolyte aggregates using coarse- grained molecular dynamics simulations, T Mima and T Kinjo and S Yamakawa and R Asahi, SOFT MATTER, 13, 5991-5999 (2017). (DOI: 10.1039/c7sm01196b) abstract

Controllable multicompartment morphologies from cooperative self- assembly of copolymer-copolymer blends, ZK Wang and SQ Sun and CL Li and SQ Hu and R Faller, SOFT MATTER, 13, 5877-5887 (2017). (DOI: 10.1039/c7sm01194f) abstract

From Linear to Foldamer and Assembly: Hierarchical Transformation of a Coplanar Conjugated Polymer into a Microsphere, S Kushida and O Oki and H Saito and J Kuwabara and T Kanbara and M Tashiro and M Katouda and Y Imamura and Y Yamamoto, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 4580-4586 (2017). (DOI: 10.1021/acs.jpclett.7b02102) abstract

Single-Walled Carbon Nanotube Engendered Pseudo-1D Morphologies of Silver Nanowire, S Kumar and VC Srivastava and GK Mandal and SK Pattanayek and KL Sahoo, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 20468-20480 (2017). (DOI: 10.1021/acs.jpcc.7b05973) abstract

Controlling Clay Swelling-Shrinkage with Inorganic Nanoparticles: A Molecular Dynamics Study, LS de Lara and VA Rigo and CR Miranda, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 20266-20271 (2017). (DOI: 10.1021/acs.jpcc.7b0s130) abstract

Photoisomers of Azobenzene Star with a Flat Core: Theoretical Insights into Multiple States from DFT and MD Perspective, M Koch and M Saphiannikova and S Santer and O Guskova, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 8854-8867 (2017). (DOI: 10.1021/acs.jpcb.7b07350) abstract

Solvation structure and dynamics of Ag+ in aqueous ammonia solutions: A molecular simulation study, S Sansotta and D Zahn, JOURNAL OF CHEMICAL PHYSICS, 147, 114506 (2017). (DOI: 10.1063/1.5003654) abstract

Entropy based fingerprint for local crystalline order, PM Piaggi and M Parrinello, JOURNAL OF CHEMICAL PHYSICS, 147, 114112 (2017). (DOI: 10.1063/1.4998408) abstract

Crystalline structures of particles interacting through the harmonic- repulsive pair potential, VA Levashov, JOURNAL OF CHEMICAL PHYSICS, 147, 114503 (2017). (DOI: 10.1063/1.5002536) abstract

The Eukaryotic CO2-Concentrating Organelle Is Liquid-like and Exhibits Dynamic Reorganization, ESF Rosenzweig and B Xu and LK Cuellar and A Martinez-Sanchez and M Schaffer and M Strauss and HN Cartwright and P Ronceray and JM Plitzko and F Forster and NS Wingreen and BD Engel and LCM Mackinder and MC Jonikas, CELL, 171, 148-+ (2017). (DOI: 10.1016/j.cell.2017.08.008) abstract

Coherent and incoherent phonon transport in a graphene and nitrogenated holey graphene superlattice, XY Wang and M Wang and Y Hong and ZR Wang and JC Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 24240-24248 (2017). (DOI: 10.1039/c7cp04219a) abstract

Self-assembly of a nanotube from a black phosphorus nanoribbon on a string of fullerenes at low temperature, K Cai and J Shi and LN Liu and QH Qin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 24009-24017 (2017). (DOI: 10.1039/c7cp04427e) abstract

Revealing the Effect of Irradiation on Cement Hydrates: Evidence of a Topological Self-Organization, NMA Krishnan and B Wang and G Sant and JC Phillips and M Bauchy, ACS APPLIED MATERIALS & INTERFACES, 9, 32377-32385 (2017). (DOI: 10.1021/acsami.7b09405) abstract

Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics, R Perriot and BP Uberuaga and RJ Zamora and D Perez and AF Voter, NATURE COMMUNICATIONS, 8, 618 (2017). (DOI: 10.1038/s41467-017-00708-z) abstract

Fabrication of an ideal nanoring from a black phosphorus nanoribbon upon movable bundling carbon nanotubes, K Cai and J Shi and LN Liu and QH Qin, NANOTECHNOLOGY, 28, 385603 (2017). (DOI: 10.1088/1361-6528/aa800f) abstract

A ring-polymer model shows how macromolecular crowding controls chromosome-arm organization in Escherichia coli, C Jeon and Y Jung and BY Ha, SCIENTIFIC REPORTS, 7, 11896 (2017). (DOI: 10.1038/s41598-017-10421-y) abstract

A universal strategy for the creation of machine learning-based atomistic force fields, TD Huan and R Batra and J Chapman and S Krishnan and L Chen and R Ramprasad, NPJ COMPUTATIONAL MATERIALS, 3, UNSP 37 (2017). (DOI: 10.1038/s41524-017-0042-y) abstract

Coexistence of Normal and Auxetic Behavior in a Thermally and Chemically Stable sp(3) Nanothread: Poly5asterane, B Saha and SM Pratik and A Datta, CHEMISTRY-A EUROPEAN JOURNAL, 23, 12917-12923 (2017). (DOI: 10.1002/chem.201702775) abstract

Heterogeneous nucleation and dendritic growth within undercooled liquid niobium under electrostatic levitation condition, SJ Yang and L Hu and L Wang and B Wei, CHEMICAL PHYSICS LETTERS, 684, 316-320 (2017). (DOI: 10.1016/j.cplett.2017.06.046) abstract

Accurate force field for molybdenum by machine learning large materials data, C Chen and Z Deng and R Tran and HM Tang and IH Chu and SP Ong, PHYSICAL REVIEW MATERIALS, 1, 043603 (2017). (DOI: 10.1103/PhysRevMaterials.1.043603) abstract

Importance of elastic finite-size effects: Neutral defects in ionic compounds, PA Burr and MWD Cooper, PHYSICAL REVIEW B, 96, 094107 (2017). (DOI: 10.1103/PhysRevB.96.094107) abstract

Effects of adsorptive water on the rupture of nanoscale liquid bridges, C Zhang and Z Liu and Y Don, APPLIED CLAY SCIENCE, 146, 487-494 (2017). (DOI: 10.1016/j.clay.2017.07.002) abstract

Graphene or h-BN paraffin composite structures for the thermal management of Li-ion batteries: A multiscale investigation, B Mortazavi and HL Yang and F Mohebbi and G Cuniberti and T Rabczuk, APPLIED ENERGY, 202, 323-334 (2017). (DOI: 10.1016/j.apenergy.2017.05.175) abstract

Grain boundary and lattice diffusion in nanocrystal alpha-iron: An atomistic simulation, R Mohammadzadeh and M Mohammadzadeh, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 482, 56-64 (2017). (DOI: 10.1016/j.physa.2017.04.070) abstract

Hydroxyl migration disorders the surface structure of hydroxyapatite nanoparticles, XJ Cheng and H Wu and L Zhang and XT Ma and XD Zhang and ML Yang, APPLIED SURFACE SCIENCE, 416, 901-910 (2017). (DOI: 10.1016/j.apsusc.2017.04.250) abstract

Investigation into nanoscratching mechanical response of AlCrCuFeNi high-entropy alloys using atomic simulations, ZN Wang and J Li and QH Fang and B Liu and LC Zhang, APPLIED SURFACE SCIENCE, 416, 470-481 (2017). (DOI: 10.1016/j.apsusc.2017.04.009) abstract

Atomistic simulations of focused ion beam machining of strained silicon, J Guenole and A Prakash and E Bitzek, APPLIED SURFACE SCIENCE, 416, 86-95 (2017). (DOI: 10.1016/j.apsusc.2017.04.027) abstract

Uncovering the Local Magnesium Environment in the Metal-Organic Framework Mg-2(dobpdc) Using Mg-25 NMR Spectroscopy, J Xu and ESM Blaakrneer and AS Lipton and TM McDonald and YM Liu and B Smit and JR Long and APM Kentgens and JA Reimert, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 19938-19945 (2017). (DOI: 10.1021/acs.jpcc.7b07809) abstract

Interactions between coherent twin boundaries and phase transition of iron under dynamic loading and unloading, K Wang and J Chen and XY Zhang and WJ Zhu, JOURNAL OF APPLIED PHYSICS, 122, 105107 (2017). (DOI: 10.1063/1.4997320) abstract

Local segregation versus irradiation effects in high-entropy alloys: Steady-state conditions in a driven system, L Koch and F Granberg and T Brink and D Utt and K Albe and F Djurabekova and K Nordlund, JOURNAL OF APPLIED PHYSICS, 122, 105106 (2017). (DOI: 10.1063/1.4990950) abstract

Communication: A method to compute the transport coefficient of pure fluids diffusing through planar interfaces from equilibrium molecular dynamics simulations, R Vermorel and F Oulebsir and G Galliero, JOURNAL OF CHEMICAL PHYSICS, 147, 101102 (2017). (DOI: 10.1063/1.4997865) abstract

On the relationship between the local segmental dynamics and the tagged monomer dynamics in lamellar phases of diblock copolymers, V Sethuraman and V Ganesan, JOURNAL OF CHEMICAL PHYSICS, 147, 104901 (2017). (DOI: 10.1063/1.5001022) abstract

Molybdenum disulfide and water interaction parameters, M Heiranian and YB Wu and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 147, 104706 (2017). (DOI: 10.1063/1.5001264) abstract

The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit, BQ Cheng and GA Tribello and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 147, 104707 (2017). (DOI: 10.1063/1.4997180) abstract

Mimicking wettability alterations using temperature gradients for water nanodroplets, C Bakli and PDS Hari and S Chakraborty, NANOSCALE, 9, 12509-12515 (2017). (DOI: 10.1039/c7nr03320f) abstract

Influence of polymer architectures on diffusion in unentangled polymer melts, A Chremos and C Jeong and JF Douglas, SOFT MATTER, 13, 5778-5784 (2017). (DOI: 10.1039/c7sm01018d) abstract

On the mobility of carriers at semi-coherent oxide heterointerfaces, PP Dholabhai and E Martinez and NT Brown and BP Uberuaga, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 23122-23130 (2017). (DOI: 10.1039/c7cp04884j) abstract

Evaluation of mapping schemes for systematic coarse graining of higher alkanes, M Dallavalle and NFA van der Vegt, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 23034-23042 (2017). (DOI: 10.1039/c7cp03926c) abstract

Thermal Stability of Organic Monolayers Grafted to Si(111): Insights from ReaxFF Reactive Molecular Dynamics Simulations, FA Soria and WW Zhang and ACT van Duin and EM Patrito, ACS APPLIED MATERIALS & INTERFACES, 9, 30969-30981 (2017). (DOI: 10.1021/acsami.7b05444) abstract

Nonmonotonic dependence of polymer-glass mechanical response on chain bending stiffness, C Ness and VV Palyulin and R Milkus and R Elder and T Sirk and A Zaccone, PHYSICAL REVIEW E, 96, 030501 (2017). (DOI: 10.1103/PhysRevE.96.030501) abstract

Effect of Chain Rigidity on the Decoupling of Ion Motion from Segmental Relaxation in Polymerized Ionic Liquids: Ambient and Elevated Pressure Studies, Z Wojnarowska and HB Feng and Y Fu and SW Cheng and B Carroll and R Kumar and VN Novikov and AM Kisliuk and T Saito and NG Kang and JW Mays and AP Sokolov and V Bocharova, MACROMOLECULES, 50, 6710-6721 (2017). (DOI: 10.1021/acs.macromol.7b01217) abstract

Vibrational Analysis of Semicrystalline Polyethylene Using Molecular Dynamics Simulation, AL Brayton and IC Yeh and JW Andzelm and GC Rutledge, MACROMOLECULES, 50, 6690-6701 (2017). (DOI: 10.1021/acs.macromol.7b00995) abstract

Nanograin size effects on the strength of biphase nanolayered composites, SX Huang and IJ Beyerlein and CZ Zhou, SCIENTIFIC REPORTS, 7, 11251 (2017). (DOI: 10.1038/s41598-017-10064-z) abstract

Generating gradient germanium nanostructures by shock-induced amorphization and crystallization, ST Zhao and B Kad and CE Wehrenberg and BA Remington and EN Hahn and KL More and MA Meyers, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, 9791-9796 (2017). (DOI: 10.1073/pnas.1708853114) abstract

Shear-Induced Heterogeneity in Associating Polymer Gels: Role of Network Structure and Dilatancy, AK Omar and ZG Wang, PHYSICAL REVIEW LETTERS, 119, 117801 (2017). (DOI: 10.1103/PhysRevLett.119.117801) abstract

Dynamical Scaling and Phase Coexistence in Topologically Constrained DNA Melting, YAG Fosado and D Michieletto and D Marenduzzo, PHYSICAL REVIEW LETTERS, 119, 118002 (2017). (DOI: 10.1103/PhysRevLett.119.118002) abstract

Obstacle-shape effect in a two-dimensional granular silo flow field, K Endo and KA Reddy and H Katsuragi, PHYSICAL REVIEW FLUIDS, 2, 094302 (2017). (DOI: 10.1103/PhysRevFluids.2.094302) abstract

Uhlenbeck-Ford model: Phase diagram and corresponding-states analysis, RP Leite and PA Santos-Florez and M de Koning, PHYSICAL REVIEW E, 96, 032115 (2017). (DOI: 10.1103/PhysRevE.96.032115) abstract

Interfacial Thermal Transport in Monolayer MoS2- and Graphene-Based Devices, P Yasaei and CJ Foss and K Karis and A Behranginia and AI El- Ghandour and A Fathizadeh and J Olivares and AK Majee and CD Foster and F Khalili-Araghi and Z Aksamija and A Salehi-Khojin, ADVANCED MATERIALS INTERFACES, 4, 1700334 (2017). (DOI: 10.1002/admi.201700334) abstract

Domains in mixtures of amphiphilic macromolecules with different stiffness of backbone, MK Glagolev and VV Vasilevskaya and AR Khokhlov, POLYMER, 125, 234-240 (2017). (DOI: 10.1016/j.polymer.2017.08.009) abstract

Molecular dynamics simulations and morphology analysis of TEM imaged PVDF nanofibers, J Miao and DH Reneker and M Tsige and PL Taylor, POLYMER, 125, 190-199 (2017). (DOI: 10.1016/j.polymer.2017.07.086) abstract

Influence of regio-irregular structures on thermal behaviour of PVDF, N Anousheh and A Soldera, POLYMER, 125, 154-160 (2017). (DOI: 10.1016/j.polymer.2017.07.084) abstract

Degradation and recovery of graphene/polymer interfaces under cyclic mechanical loading, GR Wang and EL Gao and ZH Dai and LQ Liu and ZP Xu and Z Zhang, COMPOSITES SCIENCE AND TECHNOLOGY, 149, 220-227 (2017). (DOI: 10.1016/j.compscitech.2017.06.004) abstract

Role of sulphur atoms on stress relaxation and crack propagation in monolayer MoS2, BM Wang and Z Islam and KH Zhang and K Wang and J Robinson and A Haque, NANOTECHNOLOGY, 28, 365703 (2017). (DOI: 10.1088/1361-6528/aa7d9e) abstract

Nanoparticles of Various Degrees of Hydrophobicity Interacting with Lipid Membranes, CF Su and H Merlitz and H Rabbel and JU Sommer, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 4069-4076 (2017). (DOI: 10.1021/acs.jpclett.7b01888) abstract

Correlating Free-Volume Hole Distribution to the Glass Transition Temperature of Epoxy Polymers, A Aramoon and TD Breitzman and C Woodward and JA El-Awady, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 8399-8407 (2017). (DOI: 10.1021/acs.jpcb.7b04147) abstract

Thermodynamic and Transport Properties of Crown-Ethers: Force Field Development and Molecular Simulations, SH Jamali and M Ramdin and TM Becker and SK Rinwa and W Buijs and TJH Vlugt, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 8367-8376 (2017). (DOI: 10.1021/acs.jpcb.7b06547) abstract

Coarse-Grained Modeling of Antibodies from Small-Angle Scattering Profiles, D Corbett and M Hebditch and R Keeling and P Ke and S Elcizoglou and P Sarangapani and J Pathak and CF Van der Walle and S Uddin and C Baldock and C Avendano and RA Curtis, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 8276-8290 (2017). (DOI: 10.1021/acs.jpcb.7b04621) abstract

Atomistic simulations on ductile-brittle transition in < 111 > BCC Fe nanowires, G Sainath and BK Choudhary, JOURNAL OF APPLIED PHYSICS, 122, 095101 (2017). (DOI: 10.1063/1.4999090) abstract

Shocking of metallic glass to induce microstructure heterogeneity: A molecular dynamics study, C Ma and GX Wang and C Ye and YL Dong, JOURNAL OF APPLIED PHYSICS, 122, 095102 (2017). (DOI: 10.1063/1.5000366) abstract

Transferable coarse-grained model for perfluorosulfonic acid polymer membranes, AT Kuo and S Okazaki and W Shinoda, JOURNAL OF CHEMICAL PHYSICS, 147, 094904 (2017). (DOI: 10.1063/1.4986287) abstract

Topology of polymer chains under nanoscale confinement, V Satarifard and M Heidari and S Mashaghi and SJ Tans and MR Ejtehadi and A Mashaghi, NANOSCALE, 9, 12170-12177 (2017). (DOI: 10.1039/c7nr04220e) abstract

Molecular insights into the effect of graphene packing on mechanical behaviors of graphene reinforced cis-1,4-polybutadiene polymer nanocomposites, YS Guo and J Liu and YP Wu and LQ Zhang and Z Wang and Y Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 22417-22433 (2017). (DOI: 10.1039/c7cp02945d) abstract

A structural signature of the breakdown of the Stokes-Einstein relation in metallic liquids, SP Pan and SD Feng and JW Qiao and XF Niu and WM Wang and JY Qin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 22094-22098 (2017). (DOI: 10.1039/c7cp03475j) abstract

The pressure-temperature phase diagram of pure Co based on first- principles calculations, CP Wang and C Li and JJ Han and LH Yan and B Deng and XJ Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 22061-22068 (2017). (DOI: 10.1039/c7cp03775a) abstract

Particle rearrangement and softening contributions to the nonlinear mechanical response of glasses, M Fan and K Zhang and J Schroers and MD Shattuck and CS O'Hern, PHYSICAL REVIEW E, 96, 032602 (2017). (DOI: 10.1103/PhysRevE.96.032602) abstract

Strain gradient drives shear banding in metallic glasses, ZL Tian and YJ Wang and Y Chen and LH Dai, PHYSICAL REVIEW B, 96, 094103 (2017). (DOI: 10.1103/PhysRevB.96.094103) abstract

Wetting kinetics of water droplets on the metallic glass, CQ Sun and HS Huang and QL Bi and YJ Lu, ACTA PHYSICA SINICA, 66, 176101 (2017). (DOI: 10.7498/aps.66.176101) abstract

Unusually high ratio of shear modulus to Young's modulus in a nano- structured gyroid metamaterial, JH Park and JC Lee, SCIENTIFIC REPORTS, 7, 10533 (2017). (DOI: 10.1038/s41598-017-10978-8) abstract

Computational approaches for investigating interfacial adhesion phenomena of polyimide on silica glass, K Min and AR Rammohan and HS Lee and J Shin and SH Lee and S Goyal and H Park and JC Mauro and R Stewart and V Botu and H Kim and E Cho, SCIENTIFIC REPORTS, 7, 10475 (2017). (DOI: 10.1038/s41598-017-10994-8) abstract

Molecular mechanics and structure of the fluid-solid interface in simple fluids, GJ Wang and NG Hadjiconstantinou, PHYSICAL REVIEW FLUIDS, 2, 094201 (2017). (DOI: 10.1103/PhysRevFluids.2.094201) abstract

Mutable polyelectrolyte tube arrays: mesoscale modeling and lateral force microscopy, SW Cranford and L Han and C Ortiz and MJ Buehler, SOFT MATTER, 13, 5543-5557 (2017). (DOI: 10.1039/c7sm00864c) abstract

Hydrodynamic front-like swarming of phoretically active dimeric colloids, M Wagner and M Ripoll, EPL, 119, 66007 (2017). (DOI: 10.1209/0295-5075/119/66007) abstract

Surface elastic properties in silicon nanoparticles, C Melis and S Giordano and L Colombo, EPL, 119, 66005 (2017). (DOI: 10.1209/0295-5075/119/66005) abstract

Gaussian process emulation of an individual-based model simulation of microbial communities, OK Oyebamiji and DJ Wilkinson and PG Jayathilake and TP Curtis and SP Rushton and B Li and P Gupta, JOURNAL OF COMPUTATIONAL SCIENCE, 22, 69-84 (2017). (DOI: 10.1016/j.jocs.2017.08.006) abstract

Multiscale Methods for Fracture: A Review, PR Budarapu and T Rabczuk, JOURNAL OF THE INDIAN INSTITUTE OF SCIENCE, 97, 339-376 (2017). abstract

Numerical simulation of titanium dissolution in the aluminum melt and synthesis of an intermetallic compound, SP Kiselev and VP Kiselev, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 58, 895-903 (2017). (DOI: 10.1134/S0021894417050169) abstract

Mechanisms of near-surface structural evolution in nanocrystalline materials during sliding contact, ZL Pan and TJ Rupert, PHYSICAL REVIEW MATERIALS, 1, 043602 (2017). (DOI: 10.1103/PhysRevMaterials.1.043602) abstract

Pair correlation functions of strongly coupled two-temperature plasma, NR Shaffer and SK Tiwari and SD Baalrud, PHYSICS OF PLASMAS, 24, 092703 (2017). (DOI: 10.1063/1.4999185) abstract

Fluid breakup in carbon nanotubes: An explanation of ultrafast ion transport, X Gao and TS Zhao and ZG Li, PHYSICS OF FLUIDS, 29, 092003-1 (2017). (DOI: 10.1063/1.4990093) abstract

Solubility of amide functionalized single wall carbon nanotubes: A quantum mechanical study, MR Mananghaya and GN Santos and DN Yu, JOURNAL OF MOLECULAR LIQUIDS, 242, 1208-1214 (2017). (DOI: 10.1016/j.molliq.2017.07.107) abstract

Rheological behavior of ionic liquids: Analysis of the H-bond formation by molecular dynamics, EG Blanco-Diaz and EO Castrejon-Gonzalez and JFJ Alvarado and A Estrada-Baltazar and F Castillo-Borja, JOURNAL OF MOLECULAR LIQUIDS, 242, 265-271 (2017). (DOI: 10.1016/j.molliq.2017.06.128) abstract

Structural effects on dynamic and energetic properties of mixtures of ionic liquids and water, PB Sanchez and J Garcia and AAH Padua, JOURNAL OF MOLECULAR LIQUIDS, 242, 204-212 (2017). (DOI: 10.1016/j.molliq.2017.06.109) abstract

A molecular dynamics study on atomistic mechanisms of nano-scale cutting process of sapphire, WK Kim and BH Kim, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 31, 4353-4362 (2017). (DOI: 10.1007/s12206-017-0834-5) abstract

Investigation of melting at the uranium gamma phase by quantum and classical molecular dynamics methods, KP Migdal and PA Pokatashkin and AV Yanilkin, HIGH TEMPERATURE, 55, 711-717 (2017). (DOI: 10.1134/S0018151X17050121) abstract

Collective Molecular Mechanisms in the CH(3)NH(3)Pbl(3) Dissolution by Liquid Water, C Caddeo and MI Saba and S Meloni and A Filippetti and A Mattoni, ACS NANO, 11, 9183-9190 (2017). (DOI: 10.1021/acsnano.7b04116) abstract

Graphene Foam: Uniaxial Tension Behavior and Fracture Mode Based on a Mesoscopic Model, DX Pan and C Wang and TC Wang and YG Yao, ACS NANO, 11, 8988-8997 (2017). (DOI: 10.1021/acsnano.7b03474) abstract

Lightweight Hexagonal Boron Nitride Foam for CO2 Absorption, PS Owuor and OK Park and CF Woellner and AS Jalilov and S Susarla and J Joyner and S Ozden and L Duy and RV Salvatierra and R Vajtai and JM Tour and J Lou and DS Galvao and CS Tiwary and PM Ajayan, ACS NANO, 11, 8944-8952 (2017). (DOI: 10.1021/acsnano.7b03291) abstract

Bias-Controlled Optical Transitions in GaN/AlN Nanowire Heterostructures, J Mussener and P Hille and T Grieb and J Schormann and J Teubert and E Monroy and A Rosenauer and M Eickhoff, ACS NANO, 11, 8758-8767 (2017). (DOI: 10.1021/acsnano.7b02419) abstract

Vibrational analysis of single-layered silicon carbide nanosheets and single-walled silicon carbide nanotubes using nanoscale finite element method, R Ansari and S Rouhi, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 231, 3455-3461 (2017). (DOI: 10.1177/0954406216645129) abstract

Rapid Evaporation of Water on Graphene/Graphene-Oxide: A Molecular Dynamics Study, QB Li and YT Xiao and XY Shi and SF Song, NANOMATERIALS, 7, 265 (2017). (DOI: 10.3390/nano7090265) abstract

Generalized Two-Temperature Model for Coupled Phonons in Nanosized Graphene, M An and QC Song and XX Yu and H Meng and DK Ma and RY Li and ZL Jin and BL Huang and N Yang, NANO LETTERS, 17, 5805-5810 (2017). (DOI: 10.1021/acs.nanolett.7b02926) abstract

Beyond Magic Numbers: Atomic Scale Equilibrium Nanoparticle Shapes for Any Size, JM Rahm and P Erhart, NANO LETTERS, 17, 5775-5781 (2017). (DOI: 10.1021/acs.nanolett.7b02761) abstract

Transient Melting and Recrystallization of Semiconductor Nanocrystals Under Multiple Electron-Hole Pair Excitation, MS Kirschner and DC Hannah and BT Diroll and XY Zhang and MJ Wagner and D Hayes and AY Chang and CE Rowland and CM Lethiec and GC Schatz and LX Chen and RD Schaller, NANO LETTERS, 17, 5314-5320 (2017). (DOI: 10.1021/acs.nanolett.7b01705) abstract

Theory of Finite-Length Grain Boundaries of Controlled Misfit Angle in Two-Dimensional Materials, YX Wang and VH Crespi, NANO LETTERS, 17, 5297-5303 (2017). (DOI: 10.1021/acs.nanolett.7b01641) abstract

Effective geometric size and bond-loss effect in nanoelasticity of GaN nanowires, RJ Wang and CY Wang and YT Feng, INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES, 130, 267-273 (2017). (DOI: 10.1016/j.ijmecsci.2017.06.026) abstract

Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom, M Schappals and A Mecklenfeld and L Kroger and V Botan and A Koster and S Stephan and EJ Garcia and G Rutkai and G Raabe and P Klein and K Leonhard and CW Glass and J Lenhard and J Vrabec and H Hasse, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 4270-4280 (2017). (DOI: 10.1021/acs.jctc.7b00489) abstract

Molecular Model of Xishan Bituminous Coal Surface and Its Wetting Properties, ZQ Zhang and QN Kang and S Wei and T Yun and GC Yan and KF Yan, ENERGY & FUELS, 31, 9094-9100 (2017). (DOI: 10.1021/acs.energyfuels.7b01350) abstract

Effect of Terminal Modification on the Molecular Assembly and Mechanical Properties of Protein-Based Block Copolymers, MM Jacobsen and OS Tokareva and D Ebrahimi and W Huang and SJ Ling and N Dinjaski and D Li and M Simon and C Staii and MJ Buehler and DL Kaplan and JY Wong, MACROMOLECULAR BIOSCIENCE, 17, 1700095 (2017). (DOI: 10.1002/mabi.201700095) abstract

Realistic representation of grain shapes in CFD-DEM simulations of sediment transport with a bonded-sphere approach, R Sun and H Xiao and HL Sun, ADVANCES IN WATER RESOURCES, 107, 421-438 (2017). (DOI: 10.1016/j.advwatres.2017.04.015) abstract

Calibration of nonlocal strain gradient shell model for buckling analysis of nanotubes using molecular dynamics simulations, F Mehralian and YT Beni and MK Zeverdejani, PHYSICA B-CONDENSED MATTER, 521, 102-111 (2017). (DOI: 10.1016/j.physb.2017.06.058) abstract

Size effect on brittle and ductile fracture of two-dimensional interlinked carbon nanotube network, YH Jing and NR Aluru, PHYSICA B-CONDENSED MATTER, 520, 82-88 (2017). (DOI: 10.1016/j.physb.2017.06.026) abstract

Atomistic modeling of out-of-plane deformation of a propagating Griffith crack in graphene, MAN Dewapriya and SA Meguid, ACTA MECHANICA, 228, 3063-3075 (2017). (DOI: 10.1007/s00707-017-1883-7) abstract

Fluid-driven metamorphism of the continental crust governed by nanoscale fluid flow, O Plumper and A Botan and C Los and Y Liu and A Malthe-Sorenssen and B Jamtveit, NATURE GEOSCIENCE, 10, 685-+ (2017). (DOI: 10.1038/NGEO3009) abstract

Shear-induced ordering and crystallization of jammed suspensions of soft particles glasses, F Khabaz and TF Liu and M Cloitre and RT Bonnecaze, PHYSICAL REVIEW FLUIDS, 2 (2017). (DOI: 10.1103/PhysRevFluids.2.093301) abstract

Reactive Molecular Dynamics Simulations of Sodium Silicate Glasses Toward an Improved Understanding of the Structure, YT Yu and B Wang and MY Wang and G Sant and M Bauchy, INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE, 8, 276-284 (2017). (DOI: 10.1111/ijag.12248) abstract

Effect of roughness on the layer-dependent friction of few-layer graphene, ZJ Ye and A Balkanci and A Martini and MZ Baykara, PHYSICAL REVIEW B, 96, 115401 (2017). (DOI: 10.1103/PhysRevB.96.115401) abstract

Contribution of Nb towards enhancement of glass forming ability and plasticity of Ni-Nb binary metallic glass, KV Reddy and S Pal, JOURNAL OF NON-CRYSTALLINE SOLIDS, 471, 243-250 (2017). (DOI: 10.1016/j.jnoncrysol.2017.06.007) abstract

Modeling the conformational change of oil contaminants on Al2O3 surface in aqueous solution: The effect of molecular weight, WK Xie and YZ Sun and HT Liu and HY Fu and YC Liang, JOURNAL OF MOLECULAR LIQUIDS, 241, 49-58 (2017). (DOI: 10.1016/j.molliq.2017.05.153) abstract

Shear and shuffling accomplishing polymorphic fcc gamma -> hcp epsilon -> bct alpha martensitic phase transformation, XS Yang and S Sun and HH Ruan and SQ Shi and TY Zhang, ACTA MATERIALIA, 136, 347-354 (2017). (DOI: 10.1016/j.actamat.2017.07.016) abstract

Diffusion mechanisms of C in 100, 110 and 111 Fe surfaces studied using kinetic activation-relaxation technique, OA Restrepo and CS Becquart and F El-Mellouhi and O Bouhali and N Mousseau, ACTA MATERIALIA, 136, 303-314 (2017). (DOI: 10.1016/j.actamat.2017.07.009) abstract

Role of dislocation pile-ups in nucleation-controlled size-dependent strength of Fe nanowires, R Kositski and D Mordehai, ACTA MATERIALIA, 136, 190-201 (2017). (DOI: 10.1016/j.actamat.2017.06.057) abstract

A test of a phenomenological model of size dependent melting in Au nanoparticles, C Dai and P Saidi and H Song and Z Yao and MR Daymond and JJ Hoyt, ACTA MATERIALIA, 136, 11-20 (2017). (DOI: 10.1016/j.actamat.2017.06.052) abstract

Molecular dynamics simulation of irradiation damage of SiC/Gra/SiC composites, C Zhang and HZ Song and F Mao and CJ Wang and DQ Wang and FS Zhang, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 406, 470-474 (2017). (DOI: 10.1016/j.nimb.2017.04.068) abstract

Role of graphene layers on the radiation resistance of copper-graphene nanocomposite: Inhibiting the expansion of thermal spike, H Huang and XB Tang and FD Chen and J Liu and D Chen, JOURNAL OF NUCLEAR MATERIALS, 493, 322-329 (2017). (DOI: 10.1016/j.jnucmat.2017.06.023) abstract

Fluctuation matching approach for elastic network model and structure- based model of biomacromolecules, CD Bope and DD Tong and XT Li and LY Lu, PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY, 128, 100-112 (2017). (DOI: 10.1016/j.pbiomolbio.2016.12.006) abstract

MoS2-graphene in-plane contact for high interfacial thermal conduction, XJ Liu and JF Gao and G Zhang and YW Zhang, NANO RESEARCH, 10, 2944-2953 (2017). (DOI: 10.1007/s12274-017-1504-8) abstract

Anomalous strain effect on the thermal conductivity of borophene: a reactive molecular dynamics study, B Mortazavi and MQ Le and T Rabczuk and LFC Pereira, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 93, 202-207 (2017). (DOI: 10.1016/j.physe.2017.06.012) abstract

Superior interfacial mechanical properties of boron nitride-carbon nanotube reinforced nanocomposites: A molecular dynamics study, J Zhang and XD Peng, MATERIALS CHEMISTRY AND PHYSICS, 198, 250-257 (2017). (DOI: 10.1016/j.matchemphys.2017.05.064) abstract

Water film facilitating plastic deformation of Cu thin film under different nanoindentation modes: A molecular dynamics study, JQ Shi and J Chen and K Sun and JP Sun and J Han and L Fang, MATERIALS CHEMISTRY AND PHYSICS, 198, 177-185 (2017). (DOI: 10.1016/j.matchemphys.2017.05.001) abstract

Molecular modeling to predict peptide accessibility for peptide- functionalized hydrogels, XF Li and J Jia and Y Mei and RA Latour, BIOINTERPHASES, 12, 031008 (2017). (DOI: 10.1116/1.4992101) abstract

Molecular dynamics study on friction of polycrystalline graphene, A Kavalur and WK Kim, COMPUTATIONAL MATERIALS SCIENCE, 137, 346-361 (2017). (DOI: 10.1016/j.commatsci.2017.06.006) abstract

Structural evolution of copper-silver bimetallic nanowires with core- shell structure revealed by molecular dynamics simulations, PT Li and YQ Yang and X Luo and N Jin and G Liu and Y Gao, COMPUTATIONAL MATERIALS SCIENCE, 137, 289-296 (2017). (DOI: 10.1016/j.commatsci.2017.05.040) abstract

Revealing the deformation mechanisms of 6H-silicon carbide under nano- cutting, ZH Wu and WD Liu and LC Zhang, COMPUTATIONAL MATERIALS SCIENCE, 137, 282-288 (2017). (DOI: 10.1016/j.commatsci.2017.05.048) abstract

Non-equilibrium molecular dynamics simulations of the spallation in Ni: Effect of vacancies, T Qiu and YN Xiong and SF Xiao and XF Li and WY Hu and HQ Deng, COMPUTATIONAL MATERIALS SCIENCE, 137, 273-281 (2017). (DOI: 10.1016/j.commatsci.2017.05.039) abstract

A molecular simulation study to the deformation Behaviors and the size effect of polyethylene during nanoindentation, C Peng and FL Zeng, COMPUTATIONAL MATERIALS SCIENCE, 137, 225-232 (2017). (DOI: 10.1016/j.commatsci.2017.05.044) abstract

Atomistic study of the in-plane mechanical properties and deformation behaviors of nanohoneycomb Au, ZY Yang and LL Zheng and DY Hu, COMPUTATIONAL MATERIALS SCIENCE, 137, 179-185 (2017). (DOI: 10.1016/j.commatsci.2017.05.024) abstract

Molecular dynamics simulations of PAMAM dendrimer-encapsulated Au nanoparticles of different sizes under different pH conditions, PY Yang and SP Ju and YC Chuang and HY Chen, COMPUTATIONAL MATERIALS SCIENCE, 137, 144-152 (2017). (DOI: 10.1016/j.commatsci.2017.05.020) abstract

Molecular dynamics simulation of the interaction of a nano-scale crack with grain boundaries in alpha-Fe, A Kedharnath and AS Panwar and R Kapoor, COMPUTATIONAL MATERIALS SCIENCE, 137, 85-99 (2017). (DOI: 10.1016/j.commatsci.2017.05.026) abstract

Modal analysis of multi-walled carbon nanocones using molecular dynamics simulation, A Narjabadifam and F Vakili-Tahami and M Zehsaz, COMPUTATIONAL MATERIALS SCIENCE, 137, 55-66 (2017). (DOI: 10.1016/j.commatsci.2017.05.031) abstract

Dynamic behaviour of mixed dislocations in FCC metals under multi- oriented loading with molecular dynamics simulations, N Burbery and R Das and WG Ferguson, COMPUTATIONAL MATERIALS SCIENCE, 137, 39-54 (2017). (DOI: 10.1016/j.commatsci.2017.05.023) abstract

Effects of pressure on microstructure evolution and mechanical properties of liquid Ni64Zr36 alloy during rapid solidification: A molecular dynamics simulation study, HT Zhang and YF Mo and RS Liu and HR Liu and ZA Tian and ZY Hou and LL Zhou and YC Liang and P Peng, COMPUTATIONAL MATERIALS SCIENCE, 137, 30-38 (2017). (DOI: 10.1016/j.commatsci.2017.05.018) abstract

New theory for. Mode I crack-tip dislocation emission, P Andric and WA Curtin, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 106, 315-337 (2017). (DOI: 10.1016/j.jmps.2017.06.006) abstract

Zener pinning by coherent particles: pinning efficiency and particle reorientation mechanisms, J Zhou and C Li and M Guan and FZ Ren and XN Wang and SH Zhang and BB Zhao, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 065008 (2017). (DOI: 10.1088/1361-651X/aa6cfb) abstract

Comparative study of embedded-atom methods applied to the reactivity in the Ni-Al system, V Turlo and F Baras and O Politano, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 064002 (2017). (DOI: 10.1088/1361-651X/aa6cfa) abstract

The impact of coulombic interactions among polar molecules and metal substrates on flow and lubrication properties, K Gkagkas and V Ponnuchamy, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 064004 (2017). (DOI: 10.1088/1361-651X/aa7ac5) abstract

Nano-friction behavior of phosphorene, LC Bai and B Liu and N Srikanth and Y Tian and K Zhou, NANOTECHNOLOGY, 28, 355704 (2017). (DOI: 10.1088/1361-6528/aa7a2a) abstract

Anisotropic solid-liquid interface kinetics in silicon: an atomistically informed phase-field model, S Bergmann and K Albe and E Flegel and DA Barragan-Yani and B Wagner, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 065015 (2017). (DOI: 10.1088/1361-651X/aa7862) abstract

Correcting for Tip Geometry Effects in Molecular Simulations of Single- Asperity Contact, YJ Jiang and JA Harrison and JD Schall and KE Ryan and RW Carpick and KT Turner, TRIBOLOGY LETTERS, 65, 78 (2017). (DOI: 10.1007/s11249-017-0857-1) abstract

Formation of incipient soot particles from polycyclic aromatic hydrocarbons: A ReaxFF molecular dynamics study, Q Mao and ACT van Duin and KH Luo, CARBON, 121, 380-388 (2017). (DOI: 10.1016/j.carbon.2017.06.009) abstract

Atomistic modeling of the fracture toughness of silicon and silicon- silicon interfaces, E Dontsova and R Ballarini, INTERNATIONAL JOURNAL OF FRACTURE, 207, 99-122 (2017). (DOI: 10.1007/s10704-017-0224-0) abstract

GPU implementations of some many-body potentials for molecular dynamics simulations, AS Minkin and AA Knizhnik and BV Potapkin, ADVANCES IN ENGINEERING SOFTWARE, 111, 43-51 (2017). (DOI: 10.1016/j.advengsoft.2016.05.013) abstract

A non-equilibrium molecular dynamics study of methane transport in clay nano-pores, S He and JC Palmer and G Qin, MICROPOROUS AND MESOPOROUS MATERIALS, 249, 88-96 (2017). (DOI: 10.1016/j.micromeso.2017.04.044) abstract

Reactive force field simulation on thermal conductivities of carbon nanotubes and graphene, CH Diao and Y Dong and J Lin, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 112, 903-912 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.05.036) abstract

Thermal transport engineering in amorphous graphene: Non-equilibrium molecular dynamics study, S Bazrafshan and A Rajabpour, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 112, 379-386 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.04.127) abstract

Dropwise condensation heat transfer model considering the liquid-solid interfacial thermal resistance, D Niu and L Guo and HW Hu and GH Tang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 112, 333-342 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.04.061) abstract

Uncertainty quantification of thermal conductivities from equilibrium molecular dynamics simulations, ZY Wang and SA Salar and G Lin and XL Ruan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 112, 267-278 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.04.077) abstract

Efficient molecular dynamics simulations with many-body potentials on graphics processing units, ZY Fan and W Chen and V Vierimaa and A Harju, COMPUTER PHYSICS COMMUNICATIONS, 218, 10-16 (2017). (DOI: 10.1016/j.cpc.2017.05.003) abstract

Molecular dynamics investigation of a model ionic liquid lubricant for automotive applications, K Gkagkas and V Ponnuchamy and M Dasic and I Stankovic, TRIBOLOGY INTERNATIONAL, 113, 83-91 (2017). (DOI: 10.1016/j.triboint.2016.12.017) abstract

The structural, tribological, and theological dependency of thin hexadecane film confined between iron and iron oxide surfaces under sliding conditions, TD Ta and AK Tieu and H Zhu and B Kosasih and Q Zhu and HT Phan, TRIBOLOGY INTERNATIONAL, 113, 26-35 (2017). (DOI: 10.1016/j.triboint.2016.12.001) abstract

Effect of grain boundary segregation of Co or Ti on cyclic deformation of aluminium bi-crystals, RI Babicheva and SV Dmitriev and DV Bachurin and N Srikanth and Y Zhang and SW Kok and K Zhou, INTERNATIONAL JOURNAL OF FATIGUE, 102, 270-281 (2017). (DOI: 10.1016/j.ijfatigue.2017.01.038) abstract

Molecular Dynamics Modeling of the Encapsulation and De-encapsulation of the Carmustine Anticancer Drug in the Inner Volume of a Carbon Nanotube, P Wolski and J Narkiewicz-Michalek and M Panczyk and G Pastorin and T Panczyk, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 18922-18934 (2017). (DOI: 10.1021/acs.jpcc.7b05229) abstract

Effect of Cap-Catalyst Structural Correlation on the Nucleation of Carbon Nanotubes, M Luo and ES Penev and AR Harutyunyan and BI Yakobson, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 18789-18794 (2017). (DOI: 10.1021/acs.jpcc.7b07451) abstract

The Molecular Dynamics Study of Vacancy Formation During Solidification of Pure Metals, HY Zhang and F Liu and Y Yang and DY Sun, SCIENTIFIC REPORTS, 7, 10241 (2017). (DOI: 10.1038/s41598-017-10662-x) abstract

Nanoindentation Induced Deformation and Pop-in Events in a Silicon Crystal: Molecular Dynamics Simulation and Experiment, JP Sun and C Li and H Jing and AB Ma and L Fang, SCIENTIFIC REPORTS, 7, 10282 (2017). (DOI: 10.1038/s41598-017-11130-2) abstract

Mechanical properties and failure behaviour of graphene/silicene/graphene heterostructures, JY Chung and V Sorkin and QX Pei and CH Chiu and YW Zhang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 345302 (2017). (DOI: 10.1088/1361-6463/aa7938) abstract

Remarkable reduction of thermal conductivity in graphyne nanotubes by local resonance, XK Chen and CY Chen and J Liu and KQ Chen, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 345301 (2017). (DOI: 10.1088/1361-6463/aa7ce7) abstract

Stable configurations of graphene on silicon, B Javvaji and BM Shenoy and DR Mahapatra and A Ravikumar and GM Hegde and MR Rizwan, APPLIED SURFACE SCIENCE, 414, 25-33 (2017). (DOI: 10.1016/j.apsusc.2017.04.083) abstract

Thermomechanical response of NiTi shape-memory nanoprecipitates in TiV alloys, SB Maisel and WS Ko and JL Zhang and B Grabowski and J Neugebauer, PHYSICAL REVIEW MATERIALS, 1, 033610 (2017). (DOI: 10.1103/PhysRevMaterials.1.033610) abstract

Polymeric Self-Assembled Monolayers Anomalously Improve Thermal Transport across Graphene/Polymer Interfaces, L Zhang and L Liu, ACS APPLIED MATERIALS & INTERFACES, 9, 28949-28958 (2017). (DOI: 10.1021/acsami.7b09605) abstract

Effects of twin orientation and spacing on the mechanical properties of Cu nanowires, ZY Yang and LL Zheng and YH Yue and ZX Lu, SCIENTIFIC REPORTS, 7, 10056 (2017). (DOI: 10.1038/s41598-017-10934-6) abstract

Molecular dynamics study on structure stability, lattice variation, and melting behavior of silver nanoparticles, L Chen and Q Wang and L Xiong, JOURNAL OF NANOPARTICLE RESEARCH, 19, 300 (2017). (DOI: 10.1007/s11051-017-4003-7) abstract

Impact of spatial dimension on structural ordering in metallic glass, YC Hu and H Tanaka and WH Wang, PHYSICAL REVIEW E, 96, 022613 (2017). (DOI: 10.1103/PhysRevE.96.022613) abstract

Lattice instability during phase transformations under multiaxial stress: Modified transformation work criterion, VI Levitas and H Chen and LM Xiong, PHYSICAL REVIEW B, 96, 054118 (2017). (DOI: 10.1103/PhysRevB.96.054118) abstract

Atomistic simulations of cation hydration in sodium and calcium montmorillonite nanopores, GM Yang and I Neretnieks and M Holmboe, JOURNAL OF CHEMICAL PHYSICS, 147, 084705 (2017). (DOI: 10.1063/1.4992001) abstract

Lubricant shear thinning behavior correlated with variation of radius of gyration via molecular dynamics simulations, PZ Liu and J Lu and HL Yu and N Ren and FE Lockwood and QJ Wang, JOURNAL OF CHEMICAL PHYSICS, 147 (2017). (DOI: 10.1063/1.4986552) abstract

Contact angles from Young's equation in molecular dynamics simulations, H Jiang and F Muller-Plathe and AZ Panagiotopoulos, JOURNAL OF CHEMICAL PHYSICS, 147, 084708 (2017). (DOI: 10.1063/1.4994088) abstract

Effects of ultrathin coating on the tensile behavior of nanoporous gold, YO Yildiz and M Kirca, JOURNAL OF APPLIED PHYSICS, 122, 084305 (2017). (DOI: 10.1063/1.5000368) abstract

Atomistic mechanisms of orientation and temperature dependence in gold- catalyzed silicon growth, YM Wang and A Santana and W Cai, JOURNAL OF APPLIED PHYSICS, 122, 085106 (2017). (DOI: 10.1063/1.4991362) abstract

Analyzing multistep homogeneous nucleation in vapor-to-solid transitions using molecular dynamics simulations, KK Tanaka and J Diemand and H Tanaka and R Angelil, PHYSICAL REVIEW E, 96, 022804 (2017). (DOI: 10.1103/PhysRevE.96.022804) abstract

Structures of defects on anatase TiO2(001) surfaces, YL Shi and HJ Sun and MC Nguyen and CZ Wang and KM Ho and WA Saidi and J Zhao, NANOSCALE, 9, 11553-11565 (2017). (DOI: 10.1039/c7nr02458d) abstract

Thermal rectification at the bimaterial nanocontact interface, ZQ Ye and BY Cao, NANOSCALE, 9, 11480-11487 (2017). (DOI: 10.1039/c7nr02696j) abstract

Assembly of multi-flavored two-dimensional colloidal crystals, NA Mahynski and H Zerze and HW Hatch and VK Shen and J Mittal, SOFT MATTER, 13, 5397-5408 (2017). (DOI: 10.1039/c7sm01005b) abstract

Swelling of Random Copolymer Networks in Pure and Mixed Solvents: Multi-Component Flory-Rehner Theory, RV Godbole and F Khabaz and R Khare and RC Hedden, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 7963-7977 (2017). (DOI: 10.1021/acs.jpcb.7b02194) abstract

Nanoscopic Study on Aliphatic Choline-Based Naphthenic Acid Ionic Liquids: Structural and Dynamical Properties, M Torkzadeh and M Moosavi, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 7946-7962 (2017). (DOI: 10.1021/acs.jpcb.7b05008) abstract

On the use of atomistic simulations to aid bulk metallic glasses structural elucidation with solid-state NMR, AR Ferreira and JP Rino, SCIENTIFIC REPORTS, 7, 9305 (2017). (DOI: 10.1038/s41598-017-08919-6) abstract

Molecular Dynamics Phenomena of Water in the Metalorganic Framework MIL-100(AI), as Revealed by Pulsed Field Gradient NMR and Atomistic Simulation, T Splith and E Pantatosaki and PD Kolokathis and D Frohlich and K Zhang and G Fuldner and C Chmelik and JW Jiang and SK Henninger and F Stallmach and GK Papadopoulos, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 18065-18074 (2017). (DOI: 10.1021/acs.jpcc.7b06240) abstract

Molecular Mechanisms of Solvent-Controlled Assembly of Phosphonate Monolayers on Oxide Surfaces, H Dietrich and D Zahn, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 18012-18020 (2017). (DOI: 10.1021/acs.jpcc.7b05750) abstract

Inducing Porosity on Hollow Nanoparticles by Hypervelocity Impacts, FJ Valencia and RI Gonzalez and JA Valdivia and M Kiwi and EM Bringa and J Rogan, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 17856-17861 (2017). (DOI: 10.1021/acs.jpcc.7b03126) abstract

Molecular Dynamics Simulations of Metal/Molten Alkali Carbonate Interfaces, DL Roest and P Ballone and D Bedeaux and S Kjelstrup, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 17827-17847 (2017). (DOI: 10.1021/acs.jpcc.7b02842) abstract

Effect of Crystal Orientation on Femtosecond Laser-Induced Thermomechanical Responses and Spallation Behaviors of Copper Films, QL Xiong and ZH Li and T Kitamura, SCIENTIFIC REPORTS, 7, 9218 (2017). (DOI: 10.1038/s41598-017-09559-6) abstract

Combined Molecular Dynamics Simulation-Molecular-Thermodynamic Theory Framework for Predicting Surface Tensions, V Sresht and EP Lewandowski and D Blankschtein and A Jusufi, LANGMUIR, 33, 8319-8329 (2017). (DOI: 10.1021/acs.langmuir.7b01073) abstract

Viscoelastic and Dynamic Properties of Well-Mixed and Phase-Separated Binary Polymer Blends: A Molecular Dynamics Simulation Study, W Peng and R Ranganathan and P Keblinski and R Ozisik, MACROMOLECULES, 50, 6293-6302 (2017). (DOI: 10.1021/acs.macromol.7b00657) abstract

Cosolute Partitioning in Polymer Networks: Effects of Flexibility and Volume Transitions, WK Kim and A Moncho-Jorda and R Roa and M Kanduc and J Dzubiella, MACROMOLECULES, 50, 6227-6237 (2017). (DOI: 10.1021/acs.macromol.7b01206) abstract

Dramatic slowing of compositional relaxations in the approach to the glass transition for a bimodal colloidal suspension, SDW Hannam and PJ Daivis and G Bryant, PHYSICAL REVIEW E, 96, 022609 (2017). (DOI: 10.1103/PhysRevE.96.022609) abstract

Thermal conductivity of tungsten: Effects of plasma-related structural defects from molecular-dynamics simulations, L Hu and BD Wirth and D Maroudas, APPLIED PHYSICS LETTERS, 111, 081902 (2017). (DOI: 10.1063/1.4986956) abstract

Size effect on interlayer shear between graphene sheets, ST Wang and YL Chen and Y Ma and Z Wang and JY Zhang, JOURNAL OF APPLIED PHYSICS, 122, 074301 (2017). (DOI: 10.1063/1.4997607) abstract

A primer on selecting grain boundary sets for comparison of interfacial fracture properties in molecular dynamics simulations, R Dingreville and D Aksoy and DE Spearot, SCIENTIFIC REPORTS, 7, 8332 (2017). (DOI: 10.1038/s41598-017-08637-z) abstract

Water sub-diffusion in membranes for fuel cells, Q Berrod and S Hanot and A Guillermo and S Mossa and S Lyonnard, SCIENTIFIC REPORTS, 7, 8326 (2017). (DOI: 10.1038/s41598-017-08746-9) abstract

Cooling rate effects in sodium silicate glasses: Bridging the gap between molecular dynamics simulations and experiments, X Li and WY Song and K Yang and NMA Krishnan and B Wang and MM Smedskjaer and JC Mauro and G Sant and M Balonis and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 147, 074501 (2017). (DOI: 10.1063/1.4998611) abstract

A triaxial tensile deformation-induced nanoporous structure of aluminium: estimation of surface area, solid volume, and dimensionless aspect ratio, S Kumar and SK Das, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 21024-21032 (2017). (DOI: 10.1039/c7cp03902f) abstract

Silver-gold alloy nanoparticles as tunable substrates for systematic control of ion-desorption efficiency and heat transfer in surface- assisted laser desorption/ionization, SKM Lai and YH Cheng and HW Tang and KM Ng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 20795-20807 (2017). (DOI: 10.1039/c7cp04033d) abstract

Transport of water molecules through noncylindrical pores in multilayer nanoporous graphene, M Shahbabaei and D Kim, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 20749-20759 (2017). (DOI: 10.1039/c7cp03981f) abstract

Surface hydration drives rapid water imbibition into strongly hydrophilic nanopores, C Fang and R Qiao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 20506-20512 (2017). (DOI: 10.1039/c7cp02115a) abstract

Self-assembled nanocapsules in water: a molecular mechanistic study, H Xiao and XY Shi and X Chen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 20377-20382 (2017). (DOI: 10.1039/c7cp02631e) abstract

Tailoring the optical properties of atomically-thin WS2 via ion irradiation, L Ma and Y Tan and M Ghorbani-Asl and R Boettger and S Kretschmer and S Zhou and Z Huang and AV Krasheninnikov and F Chen, NANOSCALE, 9, 11027-11034 (2017). (DOI: 10.1039/c7nr02025b) abstract

Calcium chloride adsorption at liquid-liquid interfaces: A molecular dynamics simulation study, NP Khiabani and A Bahramian and P Chen and P Pourafshary and WA Goddard and MR Ejtehadi, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 527, 70-80 (2017). (DOI: 10.1016/j.colsurfa.2017.05.019) abstract

Scalable Synthesis of 2D Si Nanosheets, JL Lang and B Ding and S Zhang and HX Su and BH Ge and LH Qi and HJ Gao and XY Li and QY Li and H Wu, ADVANCED MATERIALS, 29, 1701777 (2017). (DOI: 10.1002/adma.201701777) abstract

Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene, H Xiao and XY Shi and F Hao and XB Liao and YY Zhang and X Chen, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 6135-6149 (2017). (DOI: 10.1021/acs.jpca.7b05257) abstract

Energy-free machine learning force field for aluminum, I Kruglov and O Sergeev and A Yanilkin and AR Oganov, SCIENTIFIC REPORTS, 7, 8512 (2017). (DOI: 10.1038/s41598-017-08455-3) abstract

Nanoparticle-Mediated Mechanical Destruction of Cell Membranes: A Coarse-Grained Molecular Dynamics Study, LY Zhang and YP Zhao and XQ Wang, ACS APPLIED MATERIALS & INTERFACES, 9, 26665-26673 (2017). (DOI: 10.1021/acsami.7b05741) abstract

Molecular dynamics simulations of heterogeneous cell membranes in response to uniaxial membrane stretches at high loading rates, LL Zhang and ZS Zhang and J Jasa and DL Li and RO Cleveland and M Negahban and A Jerusalem, SCIENTIFIC REPORTS, 7, 8316 (2017). (DOI: 10.1038/s41598-017-06827-3) abstract

Multiaxial tension/compression asymmetry of Ti/TiN nano laminates: MD investigation, W Yang and G Ayoub and I Salehinia and B Mansoor and H Zbib, ACTA MATERIALIA, 135, 348-360 (2017). (DOI: 10.1016/j.actamat.2017.06.034) abstract

Particle deposition and deformation from high speed impaction of Ag nanoparticles, TV Chitrakar and JW Keto and MF Becker and D Kovar, ACTA MATERIALIA, 135, 252-262 (2017). (DOI: 10.1016/j.actamat.2017.05.062) abstract

Ultralow Lattice Thermal Conductivity of the Random Multilayer Structure with Lattice Imperfections, P Chakraborty and L Cao and Y Wang, SCIENTIFIC REPORTS, 7, 8134 (2017). (DOI: 10.1038/s41598-017-08359-2) abstract

Solvent Exchange Leading to Nanobubble Nucleation: A Molecular Dynamics Study, QX Xiao and YW Liu and ZJ Guo and ZP Liu and D Lohse and XR Zhang, LANGMUIR, 33, 8090-8096 (2017). (DOI: 10.1021/acs.langmuir.7b01231) abstract

A molecular dynamics simulation study of irradiation induced defects in gold nanowire, WQ Liu and PH Chen and RZ Qiu and M Khan and J Liu and MD Hou and JL Duan, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 405, 22-30 (2017). (DOI: 10.1016/j.nimb.2017.05.016) abstract

Confinement, curvature, and attractive interaction effects on polymer surface adsorption, W Chien and YL Chen, JOURNAL OF CHEMICAL PHYSICS, 147, 064901 (2017). (DOI: 10.1063/1.4996738) abstract

Tunable in-plane torsional strength of surface functionalized two dimensional nanomaterials, QL Lin and YF Li and HM Yao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 20049-20056 (2017). (DOI: 10.1039/c7cp03757k) abstract

Effect of alkyl branches on the thermal stability of quaternary ammonium cations in organic electrolytes for electrochemical double layer capacitors, YN Ahn and SH Lee and GS Lee and H Kim, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 19959-19966 (2017). (DOI: 10.1039/c7cp03209a) abstract

Effects of atomic vacancies and temperature on the tensile properties of single-walled MoS2 nanotubes, QL Xiong and J Zhang and C Xiao and ZH Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 19948-19958 (2017). (DOI: 10.1039/c7cp02667f) abstract

Ion-induced molecular growth in clusters of small hydrocarbon chains, M Gatchell and R Delaunay and G D'Angelo and A Mika and K Kulyk and A Domaracka and P Rousseau and H Zettergren and BA Huber and H Cederquist, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 19665-19672 (2017). (DOI: 10.1039/c7cp02090b) abstract

Tuning Coulombic interactions to stabilize nematic and smectic ionic liquid crystal phases in mixtures of charged soft ellipsoids and spheres, G Saielli and T Margola and K Satoh, SOFT MATTER, 13, 5204-5213 (2017). (DOI: 10.1039/c7sm00612h) abstract

Interfacial adsorption of pH-responsive polymers and nanoparticles, SY Qin and X Yong, SOFT MATTER, 13, 5137-5149 (2017). (DOI: 10.1039/c7sm00637c) abstract

Thermophysical Properties and Atomic Distribution of Undercooled Liquid Cu, JL Zhu and Q Wang and HP Wang, ACTA METALLURGICA SINICA, 53, 1018-1024 (2017). (DOI: 10.11900/0412.1961.2017.00053) abstract

Nonequilibrium Phase Transition in an Atomistic Glassformer: The Connection to Thermodynamics, F Turci and CP Royall and T Speck, PHYSICAL REVIEW X, 7, 031028 (2017). (DOI: 10.1103/PhysRevX.7.031028) abstract

Shear-coupled grain-boundary migration dependence on normal strain/stress, N Combe and F Mompiou and M Legros, PHYSICAL REVIEW MATERIALS, 1, 033605 (2017). (DOI: 10.1103/PhysRevMaterials.1.033605) abstract

A "Universal" Spectroscopic Map for the OH Stretching Mode in Alcohols, OO Mesele and WH Thompson, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 5823-5833 (2017). (DOI: 10.1021/acs.jpca.7b05836) abstract

Molecular Dynamics Simulations of Amide Functionalized Imidazolium Bis(trifluoromethanesulfonyl)imide Dicationic Ionic Liquids, H Khakan and S Yeganegi, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 7455-7463 (2017). (DOI: 10.1021/acs.jpcb.7b03917) abstract

Lithiation-Assisted Strengthening Effect and Reactive Flow in Bulk and Nanoconfined Sulfur Cathodes of Lithium-Sulfur Batteries, MC Wang and JG Yu and SC Lin, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 17029-17037 (2017). (DOI: 10.1021/acs.jpcc.7b05446) abstract

Spectrum of Temperature-Dependent Rotational Frequency of the Rotor in a Thermally Diven Rotary Nanomotor, K Cai and JZ Yu and J Shi and QH Qin, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 16985-16995 (2017). (DOI: 10.1021/acs.jpcc.7b04734) abstract

Doped Amorphous Ti Oxides To Deoptimize Oxygen Reduction Reaction Catalysis, MC Groenenboom and RM Anderson and DJ Horton and Y Basdogan and DF Roeper and SA Policastro and JA Keith, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 16825-16830 (2017). (DOI: 10.1021/acs.jpcc.7b04210) abstract

Determining the Gaussian Modulus and Edge Properties of 2D Materials: From Graphene to Lipid Bilayers, M Zelisko and F Ahmadpoor and HJ Gao and P Sharma, PHYSICAL REVIEW LETTERS, 119, 068002 (2017). (DOI: 10.1103/PhysRevLett.119.068002) abstract

Suppressing Energy Loss due to Triplet Exciton Formation in Organic Solar Cells: The Role of Chemical Structures and Molecular Packing, XK Chen and TH Wang and JL Bredas, ADVANCED ENERGY MATERIALS, 7, 1602713 (2017). (DOI: 10.1002/aenm.201602713) abstract

Theoretical modeling of charge trapping in crystalline and amorphous Al2O3, OA Dicks and AL Shluger, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 314005 (2017). (DOI: 10.1088/1361-648X/aa7767) abstract

How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids, F Legrain and J Carrete and A van Roekeghem and S Curtarolo and N Mingo, CHEMISTRY OF MATERIALS, 29, 6220-6227 (2017). (DOI: 10.1021/acs.chemmater.7b00789) abstract

Universal self-assembly of one-component three-dimensional dodecagonal quasicrystals, R Ryltsev and N Chtchelkatchev, SOFT MATTER, 13, 5076-5082 (2017). (DOI: 10.1039/c7sm00883j) abstract

Weak temperature dependence of ageing of structural properties in atomistic model glassformers, T Jenkinson and P Crowther and F Turci and CP Royall, JOURNAL OF CHEMICAL PHYSICS, 147, 054501 (2017). (DOI: 10.1063/1.4994836) abstract

Assessment of Self-Assembled Monolayers as High-Performance Thermal Interface Materials, YL Wang and Y Cao and K Zhou and ZP Xu, ADVANCED MATERIALS INTERFACES, 4, 1700355 (2017). (DOI: 10.1002/admi.201700355) abstract

Atomistic dynamics of sulfur-deficient high-symmetry grain boundaries in molybdenum disulfide, JH Hong and YL Wang and AL Wang and DH Lv and CH Jin and ZP Xu and MIJ Probert and J Yuan and Z Zhang, NANOSCALE, 9, 10312-10320 (2017). (DOI: 10.1039/c7nr02941a) abstract

Silicene growth through island migration and coalescence, MJ Cherukara and B Narayanan and H Chan and SKRS Sankaranarayanan, NANOSCALE, 9, 10186-10192 (2017). (DOI: 10.1039/c7nr03153j) abstract

Investigating the magnitude and source of orientation-dependent interactions between TiO2 crystal surfaces, DS Li and HL Wang and DD Xiao and M Song and B Legg and J Chun, NANOSCALE, 9, 10173-10177 (2017). (DOI: 10.1039/c7nr03535g) abstract

Molecular insight into the Mullins effect: irreversible disentanglement of polymer chains revealed by molecular dynamics simulations, C Ma and T Ji and CG Robertson and R Rajeshbabu and JH Zhu and YL Dong, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 19468-19477 (2017). (DOI: 10.1039/c7cp01142c) abstract

Thermodynamic and structural properties of binary calcium silicate glasses: insights from molecular dynamics, H Jabraoui and M Malki and A Hasnaoui and M Badawi and S Ouaskit and S Lebegue and Y Vaills, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 19083-19093 (2017). (DOI: 10.1039/c7cp03397d) abstract

Soluble, optically transparent polyamides with a phosphaphenanthrene skeleton: synthesis, characterization, gas permeation and molecular dynamics simulations, S Bisoi and AK Mandal and A Singh and V Padmanabhan and S Banerjee, POLYMER CHEMISTRY, 8, 4220-4232 (2017). (DOI: 10.1039/c7py00687j) abstract

On the elastic and fracture properties of perfect and defective delta- graphynes: A molecular dynamics investigation, S Rouhi, JOURNAL OF ALLOYS AND COMPOUNDS, 713, 1-9 (2017). (DOI: 10.1016/j.jallcom.2017.04.175) abstract

Band engineering of GaSbN alloy for solar fuel applications, Q Shi and YC Chen and FA Chowdhury and ZT Mi and V Michaud-Rioux and H Guo, PHYSICAL REVIEW MATERIALS, 1, 034602 (2017). (DOI: 10.1103/PhysRevMaterials.1.034602) abstract

Size effect on atomic structure in low-dimensional Cu-Zr amorphous systems, WB Zhang and J Liu and SH Lu and H Zhang and H Wang and XD Wang and QP Cao and DX Zhang and JZ Jiang, SCIENTIFIC REPORTS, 7, 7291 (2017). (DOI: 10.1038/s41598-017-07708-5) abstract

A metastable phase of shocked bulk single crystal copper: an atomistic simulation study, A Neogi and N Mitra, SCIENTIFIC REPORTS, 7, 7337 (2017). (DOI: 10.1038/s41598-017-07809-1) abstract

Metal Immiscibility Route to Synthesis of Ultrathin Carbides, Borides, and Nitrides, ZX Wang and V Kochat and P Pandey and S Kashyap and S Chattopadhyay and A Samanta and S Sarkar and P Manimunda and X Zhang and S Asif and AK Singh and K Chattopadhyay and CS Tiwary and PM Ajayan, ADVANCED MATERIALS, 29, 1700364 (2017). (DOI: 10.1002/adma.201700364) abstract

Probing Graphene-Surfactant Interactions in Aqueous Dispersions with Nuclear Overhauser Effect NMR Spectroscopy and Molecular Dynamics Simulations, V Arunachalam and S Vasudevan, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 16637-16643 (2017). (DOI: 10.1021/acs.jpcc.7b05404) abstract

New Theoretical Insights into the Contributions of Poly(methylbenzene) and Alkene Cycles to the Methanol to Propene Process in H-FAU Zeolite, YX Sun and D Zheng and SP Pei and DL Fan, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 16216-16237 (2017). (DOI: 10.1021/acs.jpcc.7b01991) abstract

Computational Design of New Magnesium Electrolytes with Improved Properties, XH Qu and Y Zhang and NN Rajput and A Jain and E Maginn and KA Persson, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 16126-16136 (2017). (DOI: 10.1021/acs.jpcc.7b04516) abstract

pH Dependence of gamma-Aminobutyric Acid Iontronic Transport, M Seitanidou and JF Franco-Gonzalez and TA Sjostrom and I Zozoulenko and M Berggren and DT Simon, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 7284-7289 (2017). (DOI: 10.1021/acs.jpcb.7b05218) abstract

A mechanistic Individual-based Model of microbial communities, PG Jayathilake and P Gupta and BW Li and C Madsen and O Oyebamiji and R Gonzalez-Cabaleiro and S Rushton and B Bridgens and D Swailes and B Allen and AS McGough and P Zuliani and ID Ofiteru and D Wilkinson and JJ Chen and T Curtis, PLOS ONE, 12, e0181965 (2017). (DOI: 10.1371/journal.pone.0181965) abstract

Spatial design and control of graphene flake motion, H Ghorbanfekr- Kalashami and FM Peeters and KS Novoselov and M Neek-Amal, PHYSICAL REVIEW B, 96, 060101 (2017). (DOI: 10.1103/PhysRevB.96.060101) abstract

Identification of interstitial-like defects in a computer model of glassy aluminum, EV Goncharova and RA Konchakov and AS Makarov and NP Kobelev and VA Khonik, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 305701 (2017). (DOI: 10.1088/1361-648X/aa75a6) abstract

Identifying time scales for violation/preservation of Stokes-Einstein relation in supercooled water, T Kawasaki and K Kim, SCIENCE ADVANCES, 3, e1700399 (2017). (DOI: 10.1126/sciadv.1700399) abstract

Quantitative study on interactions between interfacial misfit dislocation networks and matrix dislocations in Ni-based single crystal superalloys, J Xiong and YX Zhu and ZH Li and MS Huang, ACTA MECHANICA SOLIDA SINICA, 30, 345-353 (2017). (DOI: 10.1016/j.camss.2017.07.004) abstract

Effects of the nitrogen doping configuration and site on the thermal conductivity of defective armchair graphene nanoribbons, AE Senturk and AS Oktem and AES Konukman, JOURNAL OF MOLECULAR MODELING, 23, 247 (2017). (DOI: 10.1007/s00894-017-3415-8) abstract

A Peridynamics Model for the Propagation of Hydraulic Fractures in Naturally Fractured Reservoirs, H Ouchi and A Katiyar and JT Foster and MM Sharma, SPE JOURNAL, 22, 1082-1102 (2017). (DOI: 10.2118/173361-PA) abstract

Molecular dynamics simulation studies of gold nano-cluster on silicon (001) surface, SS Sarangi and PV Satyam and SK Nayak and SD Mahanti, INDIAN JOURNAL OF PHYSICS, 91, 853-859 (2017). (DOI: 10.1007/s12648-017-0975-5) abstract

Ring Polymers: Threadings, Knot Electrophoresis and Topological Glasses, D Michieletto and D Marenduzzo and E Orlandini and MS Turner, POLYMERS, 9, 349 (2017). (DOI: 10.3390/polym9080349) abstract

Mechanical Pulling of Linked Ring Polymers: Elastic Response and Link Localisation, M Caraglio and C Micheletti and E Orlandini, POLYMERS, 9, 327 (2017). (DOI: 10.3390/polym9080327) abstract

Negative Thermal Expansion of Ultrathin Metal Nanowires: A Computational Study, DT Ho and SY Kwon and HS Park and SY Kim, NANO LETTERS, 17, 5113-5118 (2017). (DOI: 10.1021/acs.nanolett.7b02468) abstract

Mechanism and Prediction of Gas Permeation through Sub-Nanometer Graphene Pores: Comparison of Theory and Simulation, Z Yuan and AG Rajan and RP Misra and LW Drahushuk and KV Agrawal and MS Strano and D Blankschtein, ACS NANO, 11, 7974-7987 (2017). (DOI: 10.1021/acsnano.7b02523) abstract

Longitudinal vibrations of aluminum nanobeams by applying elastic moduli of bulk and surface: molecular dynamics simulation and continuum model, S Hosseini-Hashemi and M Fakher and R Nazemnezhad, MATERIALS RESEARCH EXPRESS, 4, 085036 (2017). (DOI: 10.1088/2053-1591/aa8152) abstract

Atomistic Insights into the Effects of Residual Stress during Nanoindentation, K Sun and JQ Shi and LF Ma, CRYSTALS, 7, 240 (2017). (DOI: 10.3390/cryst7080240) abstract

Molecular simulation study of water transport through aquaporin- inspired pore geometry, M Shahbabaei and D Kim, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 31, 3845-3851 (2017). (DOI: 10.1007/s12206-017-0729-5) abstract

Recovery of Multicomponent Shale Gas from Single Nanopores, HY Wu and YD He and R Qiao, ENERGY & FUELS, 31, 7932-7940 (2017). (DOI: 10.1021/acs.energyfuels.7b01013) abstract

Graphene Nanoribbon Based Thermoelectrics: Controllable Self-Doping and Long-Range Disorder, HS Li and JC Grossman, ADVANCED SCIENCE, 4, 1600467 (2017). (DOI: 10.1002/advs.201600467) abstract

Self-Healing and Shape Memory Effects in Gold Microparticles through the Defects-Mediated Diffusion, O Kovalenko and C Brandl and L Klinger and E Rabkin, ADVANCED SCIENCE, 4, 1700159 (2017). (DOI: 10.1002/advs.201700159) abstract

Reformulation of Gasoline To Replace Aromatics by Biomass-Derived Alkyl Levulinates, G Shrivastav and TS Khan and M Agarwal and MA Haider, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 5, 7118-7127 (2017). (DOI: 10.1021/acssuschemeng.7b01316) abstract

Fracture of beta-SiC bulk with a void of different shapes under different loading modes, L Wang and WS Yu and SP Shen, ENGINEERING FRACTURE MECHANICS, 181, 29-37 (2017). (DOI: 10.1016/j.engfracmech.2017.06.020) abstract

Molecular Simulations of Solute Transport in Polymer Melts, K Zhang and SK Kumar, ACS MACRO LETTERS, 6, 864-868 (2017). (DOI: 10.1021/acsmacrolett.7b00339) abstract

Nonlinear Mechanics of Triblock Copolymer Elastomers: From Molecular Simulations to Network Models, AJ Parker and J Rottler, ACS MACRO LETTERS, 6, 786-790 (2017). (DOI: 10.1021/acsmacrolett.7b00369) abstract

Simulations of dislocation core in pyramidal plane of n- and p-doped wurtzite GaN and AlGaN, IG Batyrev and NS Weingarten and KA Jones, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 254, 1600736 (2017). (DOI: 10.1002/pssb.201600736) abstract

Anisotropic elastic modulus, high Poisson's ratio and negative thermal expansion of graphynes and graphdiynes, SA Hernandez and AF Fonseca, DIAMOND AND RELATED MATERIALS, 77, 57-64 (2017). (DOI: 10.1016/j.diamond.2017.06.002) abstract

Curious Characteristics of Polar and Nonpolar Molecules Confined within Carbon Nanotubes (CNT) of Varied Diameter: Insights from Molecular Dynamics Simulation, P Sahu and SM Ali, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 62, 2307-2315 (2017). (DOI: 10.1021/acs.jced.7b00186) abstract

Nonlinear response from the perspective of energy landscapes and beyond, A Heuer and CFE Schroer and D Diddens and C Rehwald and M Blank-Burian, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 226, 3061-3078 (2017). (DOI: 10.1140/epjst/e2017-70080-x) abstract

A novel method for constructing continuous intrinsic surfaces of nanoparticles, DT Allen and CD Lorenz, JOURNAL OF MOLECULAR MODELING, 23, 219 (2017). (DOI: 10.1007/s00894-017-3378-9) abstract

Molecular dynamics simulations of the buckling behavior of defective carbon nanotubes embedded in epoxy nanocomposites, X Peng and SA Meguid, EUROPEAN POLYMER JOURNAL, 93, 246-258 (2017). (DOI: 10.1016/j.eurpolymj.2017.06.010) abstract

Hardening of shear band in metallic glass, JG Wang and YC Hu and PF Guan and KK Song and L Wang and G Wang and Y Pan and B Sarac and J Eckert, SCIENTIFIC REPORTS, 7, 7076 (2017). (DOI: 10.1038/s41598-017-07669-9) abstract

Coarse-Grained Models of Aqueous and Pure Liquid Alkanes, G Gyawali and S Sternfield and R Kumar and SW Rick, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 3846-3853 (2017). (DOI: 10.1021/acs.jctc.7b00389) abstract

New Coarse-Grained Model and Its Implementation in Simulations of Graphene Assemblies, JJ Shang and QS Yang and X Liu, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 3706-3714 (2017). (DOI: 10.1021/acs.jctc.7b00051) abstract

Acceleration of Semiempirical QM/MM Methods through Message Passage Interface (MPI), Hybrid MPI/Open Multiprocessing, and Self-Consistent Field Accelerator Implementations, P Ojeda-May and K Nam, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 3525-3536 (2017). (DOI: 10.1021/acs.jctc.7b00322) abstract

Modeling of tensile testing on perfect and defective graphenylene nanotubes using molecular dynamics simulations, S Rouhi, MATERIALS RESEARCH EXPRESS, 4, 085012 (2017). (DOI: 10.1088/2053-1591/aa7db2) abstract

Molecular Understanding of Pyridinium Ionic Liquids as Absorbents with Water as Refrigerant for Use in Heat Pumps, PB Sanchez and M Traikia and A Dequid and AAH Padua and J Garcia, AICHE JOURNAL, 63, 3523-3531 (2017). (DOI: 10.1002/aic.15690) abstract

Nanovoid failure in Magnesium under dynamic loads, C Gregoire and M Ponga, ACTA MATERIALIA, 134, 360-374 (2017). (DOI: 10.1016/j.actamat.2017.05.016) abstract

The austenite/lath martensite interface in steels: Structure, athermal motion, and in-situ transformation strain revealed by simulation and theory, F Maresca and WA Curtin, ACTA MATERIALIA, 134, 302-323 (2017). (DOI: 10.1016/j.actamat.2017.05.044) abstract

Atomistic simulations of dislocation behavior in a model FCC multicomponent concentrated solid solution alloy, SI Rao and C Woodward and TA Parthasarathy and O Senkov, ACTA MATERIALIA, 134, 188-194 (2017). (DOI: 10.1016/j.actamat.2017.05.071) abstract

Effect of Ni and vacancy concentration on initial formation of Cu precipitate in Fe-Cu-Ni ternary alloys by molecular dynamics simulation, K Liu and LJ Hu and QF Zhang and YP Xie and C Gao and HY Dong and WY Liang, CHINESE PHYSICS B, 26, 083601 (2017). (DOI: 10.1088/1674-1056/26/8/083601) abstract

Strength of the repulsive part of the interatomic potential determines fragility in metallic liquids, CE Pueblo and MH Sun and KF Kelton, NATURE MATERIALS, 16, 792-+ (2017). (DOI: 10.1038/NMAT4935) abstract

Energetics of Hydrogen Segregation to alpha-Fe Grain Boundaries for Modeling Stress Corrosion Cracking, M Rajagopalan and I Adlakha and MA Tschopp and KN Solanki, JOM, 69, 1398-1403 (2017). (DOI: 10.1007/s11837-017-2386-7) abstract

Learning reduced kinetic Monte Carlo models of complex chemistry from molecular dynamics, Q Yang and CA Sing-Long and EJ Reed, CHEMICAL SCIENCE, 8, 5781-5796 (2017). (DOI: 10.1039/c7sc01052d) abstract

Role of Surface Chemistry in Grain Adhesion and Dissipation during Collisions of Silica Nanograins, AH Quadery and BD Doan and WC Tucker and AR Dove and PK Schelling, ASTROPHYSICAL JOURNAL, 844, 105 (2017). (DOI: 10.3847/1538-4357/aa7890) abstract

Size and strain rate effects in tensile strength of penta-twinned Ag nanowires, X Zhang and XY Li and HJ Gao, ACTA MECHANICA SINICA, 33, 792-800 (2017). (DOI: 10.1007/s10409-017-0675-6) abstract

Relationship of deformation mode with strain-dependent shear transformation zone size in Cu-Zr metallic glasses using molecular dynamics simulations, C Zhong and QP Cao and XD Wang and DX Zhang and HJ Fecht and JZ Jiang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 469, 45-50 (2017). (DOI: 10.1016/j.jnoncrysol.2017.04.008) abstract

Optimizing the mechanical properties of cellulose nanopaper through surface energy and critical length scale considerations, X Qin and SZ Feng and ZX Meng and S Keten, CELLULOSE, 24, 3289-3299 (2017). (DOI: 10.1007/s10570-017-1367-x) abstract

Influence of packing density and stress on the dynamic response of granular materials, M Otsubo and C O'Sullivan and KJ Hanley and WW Sim, GRANULAR MATTER, 19, 50 (2017). (DOI: 10.1007/s10035-017-0729-2) abstract

Stress effects on lithiation in silicon, B Ding and H Wu and ZP Xu and XY Li and HJ Gao, NANO ENERGY, 38, 486-493 (2017). (DOI: 10.1016/j.nanoen.2017.06.021) abstract

Theoretical prediction of thermal transport in BC2N monolayer, CP Lin and XL Zhang and ZH Rao, NANO ENERGY, 38, 249-256 (2017). (DOI: 10.1016/j.nanoen.2017.06.003) abstract

Coaxial Boron-Nitride/Carbon Nanotubes as a Potential Replacement for Double-Walled Carbon Nanotubes for High Strain Applications, A Chandra and NMA Krishnan and PK Patra and D Ghosh, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 17, 5252-5260 (2017). (DOI: 10.1166/jnn.2017.13819) abstract

Physical deposition behavior of stiff amphiphilic polyelectrolytes in an external electric field, DM Hu and CC Zuo and QQ Cao and HL Chen, PHYSICA SCRIPTA, 92, 085701 (2017). (DOI: 10.1088/1402-4896/aa75f1) abstract

MD and SCA simulations of He and H bombardment of fuzz in bcc elements, TPC Klaver and S Zhang and K Nordlund, JOURNAL OF NUCLEAR MATERIALS, 492, 113-121 (2017). (DOI: 10.1016/j.jnucmat.2017.05.023) abstract

Optimization of self-interstitial clusters in 3C-SiC with genetic algorithm, H Ko and A Kaczmarowski and I Szlufarska and D Morgan, JOURNAL OF NUCLEAR MATERIALS, 492, 62-73 (2017). (DOI: 10.1016/j.jnucmat.2017.05.015) abstract

Sputtering of lithiated and oxidated carbon surfaces by low-energy deuterium irradiation, FJ Dominguez-Gutierrez and PS Krstic, JOURNAL OF NUCLEAR MATERIALS, 492, 56-61 (2017). (DOI: 10.1016/j.jnucmat.2017.05.014) abstract

An Eccentric Ellipse Failure Criterion for Amorphous Materials, B Ding and XY Li, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 84, 081005 (2017). (DOI: 10.1115/1.4036943) abstract

Scale transition using dislocation dynamics and the nudged elastic band method, C Sobie and L Capolungo and DL McDowell and E Martinez, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 105, 161-178 (2017). (DOI: 10.1016/j.jmps.2017.05.004) abstract

Effect of irradiation on mechanical properties of symmetrical grain boundaries investigated by atomic simulations, XY Wang and N Gao and W Setyawan and B Xu and W Liu and ZG Wang, JOURNAL OF NUCLEAR MATERIALS, 491, 154-161 (2017). (DOI: 10.1016/j.jnucmat.2017.04.051) abstract

Thermophysical properties of liquid UO2, ZrO2 and corium by molecular dynamics and predictive models, WK Kim and JH Shim and M Kaviany, JOURNAL OF NUCLEAR MATERIALS, 491, 126-137 (2017). (DOI: 10.1016/j.jnucmat.2017.04.030) abstract

Frictional properties of multi-asperity surfaces at the nanoscale, RR Santhapuram and AK Nair, COMPUTATIONAL MATERIALS SCIENCE, 136, 253-263 (2017). (DOI: 10.1016/j.commatsci.2017.05.001) abstract

Mixed-mode fracture toughness evaluation of a copper single crystal using atomistic simulations, CB Cui and GH Lee and HG Beom, COMPUTATIONAL MATERIALS SCIENCE, 136, 216-222 (2017). (DOI: 10.1016/j.commatsci.2017.05.011) abstract

Mechanical properties of penta-graphene, hydrogenated penta-graphene, and penta-CN2 sheets, MQ Le, COMPUTATIONAL MATERIALS SCIENCE, 136, 181-190 (2017). (DOI: 10.1016/j.commatsci.2017.05.004) abstract

Molecular dynamics simulations of water flow enhancement in carbon nanochannels, W Li and WS Wang and X Zheng and ZH Dong and YG Yan and J Zhang, COMPUTATIONAL MATERIALS SCIENCE, 136, 60-66 (2017). (DOI: 10.1016/j.commatsci.2017.04.024) abstract

Investigation on mechanical properties of polycrystalline W nanowire, S Saha and MA Motalab and M Mahboob, COMPUTATIONAL MATERIALS SCIENCE, 136, 52-59 (2017). (DOI: 10.1016/j.commatsci.2017.04.025) abstract

Mechanistic study of bending creep behaviour of bicrystal nanobeam, KV Reddy and M Meraj and S Pal, COMPUTATIONAL MATERIALS SCIENCE, 136, 36-43 (2017). (DOI: 10.1016/j.commatsci.2017.04.028) abstract

Multiscale transport mechanism of shale gas in micro/nano-pores, H Yu and J Chen and YB Zhu and FC Wang and HA Wu, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 111, 1172-1180 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.04.050) abstract

Benchmarking calculations of spectral densities for the diagonal and nondiagonal exciton-phonon coupling of tetracene crystal, J Zhang and CY Zhu and WZ Liang, CHEMICAL PHYSICS LETTERS, 681, 7-15 (2017). (DOI: 10.1016/j.cplett.2017.05.021) abstract

A Molecular Dynamics Simulation Study of Material Removal Mechanisms in Vibration Assisted Nano Impact-Machining by Loose Abrasives, S James and M Sundaram, JOURNAL OF MANUFACTURING SCIENCE AND ENGINEERING- TRANSACTIONS OF THE ASME, 139, 081014 (2017). (DOI: 10.1115/1.4036559) abstract

Graphene helicoid as novel nanospring, HF Zhan and YY Zhang and CH Yang and G Zhang and YT Gu, CARBON, 120, 258-264 (2017). (DOI: 10.1016/j.carbon.2017.05.044) abstract

Uniaxial stress-driven grain boundary migration in Hexagonal Close- packed (HCP) metals: Theory and MD simulations, S Tang and G Zhang and N Zhou and TF Guo and XX Huang, INTERNATIONAL JOURNAL OF PLASTICITY, 95, 82-104 (2017). (DOI: 10.1016/j.ijplas.2017.04.001) abstract

GPU-accelerated red blood cells simulations with transport dissipative particle dynamics, AL Blumers and YH Tang and Z Li and XJ Li and GE Karniadakis, COMPUTER PHYSICS COMMUNICATIONS, 217, 171-179 (2017). (DOI: 10.1016/j.cpc.2017.03.016) abstract

Two-dimensional versus three-dimensional constraints in hetero- epitaxy/orientation relationships, P Wynblatt and D Chatain, JOURNAL OF MATERIALS SCIENCE, 52, 9630-9639 (2017). (DOI: 10.1007/s10853-017-1145-z) abstract

Mechanical properties and fracture patterns of graphene (graphitic) nanowiggles, RA Bizao and T Botari and E Perim and NM Pugno and DS Galvao, CARBON, 119, 431-437 (2017). (DOI: 10.1016/j.carbon.2017.04.018) abstract

On the influence of junction structures on the mechanical and thermal properties of carbon honeycombs, XK Gu and ZQ Pang and YJ Wei and RG Yang, CARBON, 119, 278-286 (2017). (DOI: 10.1016/j.carbon.2017.04.054) abstract

Hillock formation on nanocrystalline diamond, FJ Valencia and RI Gonzalez and EM Bringa and M Kiwi, CARBON, 119, 219-224 (2017). (DOI: 10.1016/j.carbon.2017.04.020) abstract

Chemically interconnected light-weight 3D-carbon nanotube solid network, S Ozden and T Tsafack and PS Owuor and YL Li and AS Jalilov and R Vajtai and CS Tiwary and J Lou and JM Tour and AD Mohite and PM Ajayan, CARBON, 119, 142-149 (2017). (DOI: 10.1016/j.carbon.2017.03.086) abstract

Experimental and computational analysis of carbon molecular sieve membrane formation upon polyetherimide pyrolysis, JBS Hamm and AR Muniz and LD Pollo and NR Marcilio and IC Tessaro, CARBON, 119, 21-29 (2017). (DOI: 10.1016/j.carbon.2017.04.011) abstract

Structural prediction of graphitization and porosity in carbide-derived carbons, C de Tomas and I Suarez-Martinez and F Vallejos-Burgos and MJ Lopez and K Kaneko and NA Marks, CARBON, 119, 1-9 (2017). (DOI: 10.1016/j.carbon.2017.04.004) abstract

Material dimensionality effects on the nanoindentation behavior of Al/a-Si core-shell nanostructures, RA Fleming and JA Goss and M Zou, APPLIED SURFACE SCIENCE, 412, 96-104 (2017). (DOI: 10.1016/j.apsusc.2017.03.221) abstract

Reactive molecular dynamics: an effective tool for modelling the sol- gel synthesis of bioglasses, AS Cote and AN Cormack and A Tilocca, JOURNAL OF MATERIALS SCIENCE, 52, 9006-9013 (2017). (DOI: 10.1007/s10853-017-1009-6) abstract

Experimental investigation and molecular dynamics simulation of acid- doped polybenzimidazole as a new membrane for air-breathing microbial fuel cells, G Bahlakeh and MM Hasani-Sadrabadi and SH Emami and SNS Eslami and E Dashtimoghadam and MA Shokrgozar and KI Jacob, JOURNAL OF MEMBRANE SCIENCE, 535, 221-229 (2017). (DOI: 10.1016/j.memsci.2017.04.045) abstract

Impact of interaction range and curvature on crystal growth of particles confined to spherical surfaces, S Paquay and GJ Both and P van der Schoot, PHYSICAL REVIEW E, 96, 012611 (2017). (DOI: 10.1103/PhysRevE.96.012611) abstract

Structural and dynamic characteristics in monolayer square ice, YB Zhu and FC Wang and HA Wu, JOURNAL OF CHEMICAL PHYSICS, 147, 044706 (2017). (DOI: 10.1063/1.4995432) abstract

Extending the range and physical accuracy of coarse-grained models: Order parameter dependent interactions, JW Wagner and T Dannenhoffer- Lafage and J Jin and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 147, 044113 (2017). (DOI: 10.1063/1.4995946) abstract

Nanolayering around and thermal resistivity of the water-hexagonal boron nitride interface, T Akiner and JK Mason and H Erturk, JOURNAL OF CHEMICAL PHYSICS, 147, 044709 (2017). (DOI: 10.1063/1.4985913) abstract

Insights into traction-separation phenomena of graphene- cis-1,4-polyisoprene interface using molecular dynamics, J Jose and TB Varkey and N Swaminathan, POLYMER, 122, 280-295 (2017). (DOI: 10.1016/j.polymer.2017.06.038) abstract

Effects of a "bound" substrate layer on the dynamics of supported polymer films, WG Zhang and JF Douglas and FW Starr, JOURNAL OF CHEMICAL PHYSICS, 147, 044901 (2017). (DOI: 10.1063/1.4994064) abstract

The mesoscopic membrane with proteins (MesM-P) model, A Davtyan and M Simunovic and GA Voth, JOURNAL OF CHEMICAL PHYSICS, 147, 044101 (2017). (DOI: 10.1063/1.4993514) abstract

Effective interactions between a pair of particles modified with tethered chains, L Baran and S Sokolowski, JOURNAL OF CHEMICAL PHYSICS, 147, 044903 (2017). (DOI: 10.1063/1.4994919) abstract

Conditions for escape of a rotor in a rotary nanobearing from short triple-wall nanotubes, J Shi and LN Liu and K Cai and QH Qin, SCIENTIFIC REPORTS, 7, 6772 (2017). (DOI: 10.1038/s41598-017-07184-x) abstract

Enthalpy Landscape Dictates the Irradiation- Induced Disordering of Quartz, NMA Krishnan and B Wang and YT Yu and Y Le Pape and G Sant and M Bauchy, PHYSICAL REVIEW X, 7, 031019 (2017). (DOI: 10.1103/PhysRevX.7.031019) abstract

Structural vs. compositional disorder in thermal conductivity reduction of SiGe alloys, JH Nie and R Ranganathan and Z Liang and P Keblinski, JOURNAL OF APPLIED PHYSICS, 122, 045104 (2017). (DOI: 10.1063/1.4994169) abstract

A scheme for the generation of Fe-P networks to search for low-energy LiFePO4 crystal structures, XB Lv and X Zhao and SQ Wu and P Wu and Y Sun and MC Nguyen and YL Shi and ZJ Lin and CZ Wang and KM Ho, JOURNAL OF MATERIALS CHEMISTRY A, 5, 14611-14618 (2017). (DOI: 10.1039/c7ta02532g) abstract

Multilayer Two-Dimensional Water Structure Confined in MoS2, K Kwac and I Kim and TA Pascal and WK Goddard and HG Park and Y Jung, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 16021-16028 (2017). (DOI: 10.1021/acs.jpcc.7b05153) abstract

Effects of Embedded Dipole Layers on Electrostatic Properties of Alkanethiolate Self-Assembled Monolayers, OM Cabarcos and S Schuster and I Hehn and PP Zhang and MM Maitani and N Sullivan and JB Giguere and JF Morin and PS Weiss and E Zojer and M Zhamikov and DL Allara, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 15815-15830 (2017). (DOI: 10.1021/acs.jpcc.7b04694) abstract

Molecular Dynamics Simulations of the Rotational and Translational Diffusion of a Janus Rod-Shaped Nanoparticle, A Kharazmi and NV Priezjev, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 7133-7139 (2017). (DOI: 10.1021/acs.jpcb.7b03720) abstract

Simulations of twisted bilayer orthorhombic black phosphorus, DX Pan and TC Wang and WD Xiao and DM Hu and YG Yao, PHYSICAL REVIEW B, 96, 041411 (2017). (DOI: 10.1103/PhysRevB.96.041411) abstract

Sink or Swim: Ions and Organics at the Ice-Air Interface, A Hudait and MT Allen and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 10095-10103 (2017). (DOI: 10.1021/jacs.7b05233) abstract

Rapid conformational fluctuations in a model of methylcellulose, XL Li and FS Bates and KD Dorfman, PHYSICAL REVIEW MATERIALS, 1, 025604 (2017). (DOI: 10.1103/PhysRevMaterials.1.025604) abstract

Pressure Induced Liquid-to-Liquid Transition in Zr-based Supercooled Melts and Pressure Quenched Glasses, W Dmowski and S Gierlotka and Z Wang and Y Yokoyama and B Palosz and T Egami, SCIENTIFIC REPORTS, 7, 6564 (2017). (DOI: 10.1038/s41598-017-06890-w) abstract

Tunable Multiscale Nanoparticle Ordering by Polymer Crystallization, D Zhao and V Gimenez-Pinto and AM Jimenez and LX Zhao and J Jestin and SK Kumar and B Kuei and ED Gomez and AS Prasad and LS Schadler and MM Khani and BC Benicewicz, ACS CENTRAL SCIENCE, 3, 751-758 (2017). (DOI: 10.1021/acscentsci.7b00157) abstract

Unique Phase Behavior of Inverse Tapered Block Copolymers: Self Consistent Field Theory and Molecular Dynamics Simulations, JR Brown and YM Seo and SW Sides and LM Hall, MACROMOLECULES, 50, 5619-5626 (2017). (DOI: 10.1021/acs.macromol.7b00522) abstract

A Versatile Framework for Simulating the Dynamic Mechanical Structure of Cytoskeletal Networks, SL Freedman and S Banerjee and GM Hocky and AR Dinner, BIOPHYSICAL JOURNAL, 113, 448-460 (2017). (DOI: 10.1016/j.bpj.2017.06.003) abstract

Probing large viscosities in glass-formers with nonequilibrium simulations, V Jadhao and MO Robbins, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, 7952-7957 (2017). (DOI: 10.1073/pnas.1705978114) abstract

On the debris-level origins of adhesive wear, R Aghababaei and DH Warner and JF Molinari, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, 7935-7940 (2017). (DOI: 10.1073/pnas.1700904114) abstract

Molecular Dynamics Modeling and Simulation of Diamond Cutting of Cerium, JJ Zhang and HB Zheng and MB Shuai and Y Li and Y Yang and T Sun, NANOSCALE RESEARCH LETTERS, 12, 464 (2017). (DOI: 10.1186/s11671-017-2235-1) abstract

Deconstructing Temperature Gradients across Fluid Interfaces: The Structural Origin of the Thermal Resistance of Liquid-Vapor Interfaces, J Muscatello and E Chacon and P Tarazona and F Bresme, PHYSICAL REVIEW LETTERS, 119, 045901 (2017). (DOI: 10.1103/PhysRevLett.119.045901) abstract

Wettability of a nano-droplet in an electric field: A molecular dynamics study, DY Zong and Z Yang and YY Duan, APPLIED THERMAL ENGINEERING, 122, 71-79 (2017). (DOI: 10.1016/j.applthermaleng.2017.04.064) abstract

Anomalous diffusion and stress relaxation in surfactant micelles, S Dhakal and R Sureshkumar, PHYSICAL REVIEW E, 96, 012605 (2017). (DOI: 10.1103/PhysRevE.96.012605) abstract

Electronic Structure of Polyethylene: Role of Chemical, Morphological and Interfacial Complexity, LH Chen and TD Huan and R Ramprasad, SCIENTIFIC REPORTS, 7, 6128 (2017). (DOI: 10.1038/s41598-017-06357-y) abstract

Molecular Simulation of Thermo-osmotic Slip, R Ganti and YW Liu and D Frenkel, PHYSICAL REVIEW LETTERS, 119, 038002 (2017). (DOI: 10.1103/PhysRevLett.119.038002) abstract

Thermal conductivity of cross-linked polyethylene from molecular dynamics simulation, X Xiong and M Yang and CL Liu and XB Li and DW Tang, JOURNAL OF APPLIED PHYSICS, 122, 035104 (2017). (DOI: 10.1063/1.4994797) abstract

Experimental and numerical investigation of nanoparticle releasing in AFM nanomanipulation using high voltage electrostatic forces, HG Kashani and S Shokrolahi and HA Moayyer and MS Panahi and AS Zavareh, JOURNAL OF APPLIED PHYSICS, 122, 034305 (2017). (DOI: 10.1063/1.4995287) abstract

The influence of covering a germanium nanowire with a single wall carbon nanotube on mechanical properties: A molecular dynamics study, M Abdollahi and J Davoodi, JOURNAL OF APPLIED PHYSICS, 122, 035102 (2017). (DOI: 10.1063/1.4994011) abstract

Raman evidence for pressure-induced formation of diamondene, LGP Martins and MJS Matos and AR Paschoal and PTC Freire and NF Andrade and AL Aguiar and J Kong and BRA Neves and AB de Oliveira and MSC Mazzoni and AG Souza and LG Cancado, NATURE COMMUNICATIONS, 8, 96 (2017). (DOI: 10.1038/s41467-017-00149-8) abstract

On the effect of confined fluid molecular structure on nonequilibrium phase behaviour and friction, JP Ewen and C Gattinoni and J Zhang and DM Heyes and HA Spikes and D Dini, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 17883-17894 (2017). (DOI: 10.1039/c7cp01895a) abstract

Parameterization of a coarse-grained model with short-ranged interactions for modeling fuel cell membranes with controlled water uptake, JB Lu and C Miller and V Molinero, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 17698-17707 (2017). (DOI: 10.1039/c7cp02281f) abstract

Investigation of the shock-induced chemical reaction (SICR) in Ni plus Al nanoparticle mixtures, YN Xiong and SF Xiao and HQ Deng and WJ Zhu and WY Hu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 17607-17617 (2017). (DOI: 10.1039/c7cp03176a) abstract

Influence of Molecular Shape on the Thermal Stability and Molecular Orientation of Vapor-Deposited Organic Semiconductors, DM Walters and L Antony and JJ de Pablo and MD Ediger, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 3380-3386 (2017). (DOI: 10.1021/acs.jpclett.7b01097) abstract

Nucleation of Salt Crystals in Clay Minerals: Molecular Dynamics Simulation, H Dashtian and HM Wang and M Sahimi, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 3166-3172 (2017). (DOI: 10.1021/acs.jpclett.7b01306) abstract

Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations, VJ Witherspoon and LM Yu and S Jawahery and E Braun and SM Moosavi and SK Schnell and B Smit and JA Reimer, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 15456-15462 (2017). (DOI: 10.1021/acs.jpcc.7b03181) abstract

Dependencies of the Adhesion Forces between TiO2 Nanoparticles on Size and Ambient Humidity, J Laube and M Dormann and HJ Schmid and L Madler and LC Ciacchi, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 15294-15303 (2017). (DOI: 10.1021/acs.jpcc.7b05655) abstract

Dynamics of Charged Species in Ionic-Neutral Block Copolymer and Surfactant Complexes, JM Borreguero and PA Pincus and BG Sumpter and M Goswami, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 6958-6968 (2017). (DOI: 10.1021/acsjpcb.7b05047) abstract

Giant Thermal Rectification from Single-Carbon Nanotube-Graphene Junction, XM Yang and DP Yu and BY Cao, ACS APPLIED MATERIALS & INTERFACES, 9, 24078-24084 (2017). (DOI: 10.1021/acsami.7b04464) abstract

Machine-learning approach for local classification of crystalline structures in multiphase systems, C Dietz and T Kretz and MH Thoma, PHYSICAL REVIEW E, 96, 011301 (2017). (DOI: 10.1103/PhysRevE.96.011301) abstract

Unraveling atomic-level self-organization at the plasma-material interface, JP Allain and A Shetty, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 283002 (2017). (DOI: 10.1088/1361-6463/aa7506) abstract

Shape of a Stretched Polymer, AS Sassi and S Assenza and P De Los Rios, PHYSICAL REVIEW LETTERS, 119, 037801 (2017). (DOI: 10.1103/PhysRevLett.119.037801) abstract

Molecular Dynamics Simulations of Uranyl Species Adsorption and Diffusion Behavior on Pyrophyllite at Different Temperatures, TN Zhang and XW Xu and L Dong and ZY Tan and CL Liu, ACTA PHYSICO-CHIMICA SINICA, 33, 2013-2021 (2017). (DOI: 10.3866/PKU.WHXB201705113) abstract

Molecular dynamics simulation of BCC Ta with coherent twin boundaries under nanoindentation, C Huang and XH Peng and T Fu and X Chen and HG Xiang and QB Li and N Hu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 700, 609-616 (2017). (DOI: 10.1016/j.msea.2017.06.048) abstract

Thermal conductivity of hexagonal Si and hexagonal Si nanowires from first-principles, M Raya-Moreno and H Aramberri and JA Seijas-Bellido and X Cartoixa and R Rurali, APPLIED PHYSICS LETTERS, 111, 032107 (2017). (DOI: 10.1063/1.4985278) abstract

Carrier mobility in mesoscale heterogeneous organic materials: Effects of crystallinity and anisotropy on efficient charge transport, H Kobayashi and R Shirasawa and M Nakamoto and S Hattori and S Tomiya, APPLIED PHYSICS LETTERS, 111, 033301 (2017). (DOI: 10.1063/1.4995243) abstract

Properties of helium bubbles in covalent systems at the nanoscale: A combined numerical and experimental study, J Deres and ML David and K Alix and C Hebert and DTL Alexander and L Pizzagalli, PHYSICAL REVIEW B, 96, 014110 (2017). (DOI: 10.1103/PhysRevB.96.014110) abstract

\Measuring Interlayer Shear Stress in Bilayer Graphene, GR Wang and ZH Dai and YL Wang and PH Tan and LQ Liu and ZP Xu and YG Wei and R Huang and Z Zhang, PHYSICAL REVIEW LETTERS, 119, 036101 (2017). (DOI: 10.1103/PhysRevLett.119.036101) abstract

Negative thermal expansion of quartz glass at low temperatures: An ab initio simulation study, C Scherer and J Horbach and F Schmid and M Letz, JOURNAL OF NON-CRYSTALLINE SOLIDS, 468, 82-91 (2017). (DOI: 10.1016/j.jnoncrysol.2017.04.035) abstract

Atomic packing and medium-range order in Ni3Al metallic glass, S Trady and A Hasnaoui and M Mazroui, JOURNAL OF NON-CRYSTALLINE SOLIDS, 468, 27-33 (2017). (DOI: 10.1016/j.jnoncrysol.2017.04.026) abstract

Modeling the thermal poling of glasses using molecular dynamics. Part 2: Effects on elastic properties, M Reveil and A Tandia and J Luo and KD Vargheese and S Goyal and JC Mauro and P Clancy, JOURNAL OF NON- CRYSTALLINE SOLIDS, 468, 17-26 (2017). (DOI: 10.1016/j.jnoncrysol.2017.04.017) abstract

Molecular Dynamics Simulation of Brushes Formed by Star Polyelectrolytes Under Theta Solvent Conditions, K Miliou and LN Gergidis and C Vlahos, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 1110-1117 (2017). (DOI: 10.1002/polb.24363) abstract

The formation and destruction of stacking fault tetrahedron in fcc metals: A molecular dynamics study, L Zhang and C Lu and G Michal and G Deng and K Tieu, SCRIPTA MATERIALIA, 136, 78-82 (2017). (DOI: 10.1016/j.scriptamat.2017.04.019) abstract

Cassandra: An open source Monte Carlo package for molecular simulation, JK Shah and E Marin-Rimoldi and RG Mullen and BP Keene and S Khan and AS Paluch and N Rai and LL Romanielo and TW Rosch and B Yoo and EJ Maginn, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 1727-1739 (2017). (DOI: 10.1002/jcc.24807) abstract

Cooperative wrapping of nanoparticles of various sizes and shapes by lipid membranes, K Xiong and JY Zhao and DW Yang and QW Cheng and JL Wang and HB Ji, SOFT MATTER, 13, 4644-4652 (2017). (DOI: 10.1039/c7sm00345e) abstract

Can dual-ligand targeting enhance cellular uptake of nanoparticles?, QS Xia and HM Ding and YQ Ma, NANOSCALE, 9, 8982-8989 (2017). (DOI: 10.1039/c7nr01020f) abstract

Ab initio and classical atomistic modelling of structure and defects in crystalline orthorhombic polyethylene: Twin boundaries, slip interfaces, and nature of barriers, PAT Olsson and E Schroder and P Hyldgaard and M Kroon and E Andreasson and E Bergvall, POLYMER, 121, 234-246 (2017). (DOI: 10.1016/j.polymer.2017.06.008) abstract

Limited thermal transport in rippled graphene induced by bi-axial strain for thermoelectric applications, KH Park and U Ravaioli, JOURNAL OF APPLIED PHYSICS, 122, 025115 (2017). (DOI: 10.1063/1.4993911) abstract

The chirality-dependent fracture properties of single-layer graphene sheets: Molecular dynamics simulations and finite element method, ZHY Jiang and R Lin and PS Yu and Y Liu and N Wei and JH Zhao, JOURNAL OF APPLIED PHYSICS, 122, 025110 (2017). (DOI: 10.1063/1.4993176) abstract

Determination of onset temperature from the entropy for fragile to strong liquids, A Banerjee and MK Nandi and S Sastry and SM Bhattacharyya, JOURNAL OF CHEMICAL PHYSICS, 147, 024504 (2017). (DOI: 10.1063/1.4991848) abstract

Thermal stability and thermal conductivity of phosphorene in phosphorene/graphene van der Waals heterostructures, QX Pei and XL Zhang and ZW Ding and YY Zhang and YW Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 17180-17186 (2017). (DOI: 10.1039/c7cp02553j) abstract

Molecular interactions and thermal transport in ionic liquids with carbon nanomaterials, JMP Franca and CAN de Castro and AAH Padua, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 17075-17087 (2017). (DOI: 10.1039/c7cp01952a) abstract

Effect of Shock-Induced Cavitation Bubble Collapse on the damage in the Simulated Perineuronal Net of the Brain, YT Wu and A Adnan, SCIENTIFIC REPORTS, 7, 5323 (2017). (DOI: 10.1038/s41598-017-05790-3) abstract

Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal-O-H Angle Bending Terms, M Pouvreau and JA Greathouse and RT Cygan and AG Kalinichev, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 14757-14771 (2017). (DOI: 10.1021/acs.jpcc.7b05362) abstract

Thermodynamic Simulation of the RDX-Aluminum Interface Using ReaxFF Molecular Dynamics, N Wang and JH Peng and AM Pang and TS He and F Du and A Jaramillo-Botero, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 14597-14610 (2017). (DOI: 10.1021/acs.jpcc.7b03108) abstract

Electrode/Electrolyte Interface in the Li-O (2) Battery: Insight from Molecular Dynamics Study, AV Sergeev and AV Chertovich and DM Itkis and A Sen and A Gross and AR Khokhlov, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 14463-14469 (2017). (DOI: 10.1021/acs.jpcc.7b03861) abstract

Experimental and Theoretical Study of Ionic Pair Dissociation in a Lithium Ion-Linear Polyethylenimine-Polyacrylonitrile Blend for Solid Polymer Electrolytes, F Pignanelli and M Romero and R Faccio and AW Mombru, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 6759-6765 (2017). (DOI: 10.1021/acs.jpcb.7b04634) abstract

Effects of Frothers and Oil at Saltwater-Air Interfaces for Oil Separation: Molecular Dynamics Simulations and Experimental Measurements, L Chong and YC Lai and M Gray and Y Soong and F Shi and YH Duan, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 6699-6707 (2017). (DOI: 10.1021/acs.jpcb.7b03313) abstract

Perfluoropolyethers: Development of an All-Atom Force Field for Molecular Simulations and Validation with New Experimental Vapor Pressures and Liquid Densities, JE Black and GMC Silva and C Klein and CR Iacovella and P Morgado and LFG Martins and EJM Filipe and C McCabe, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 6588-6600 (2017). (DOI: 10.1021/acs.jpcb.7b00891) abstract

First-principles Green-Kubo method for thermal conductivity calculations, J Kang and LW Wang, PHYSICAL REVIEW B, 96, 020302 (2017). (DOI: 10.1103/PhysRevB.96.020302) abstract

Empirical interatomic potentials optimized for phonon properties, A Rohskopf and HR Seyf and K Gordiz and T Tadano and A Henry, NPJ COMPUTATIONAL MATERIALS, 3, UNSP 27 (2017). (DOI: 10.1038/s41524-017-0026-y) abstract

The atomic simulation environment-a Python library for working with atoms, AH Larsen and JJ Mortensen and J Blomqvist and IE Castelli and R Christensen and M Dulak and J Friis and MN Groves and B Hammer and C Hargus and ED Hermes and PC Jennings and PB Jensen and J Kermode and JR Kitchin and EL Kolsbjerg and J Kubal and K Kaasbjerg and S Lysgaard and JB Maronsson and T Maxson and T Olsen and L Pastewka and A Peterson and C Rostgaard and J Schiotz and O Schutt and M Strange and KS Thygesen and T Vegge and L Vilhelmsen and M Walter and ZH Zeng and KW Jacobsen, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 273002 (2017). (DOI: 10.1088/1361-648X/aa680e) abstract

Multiscale Shear-Lag Analysis of Stiffness Enhancement in Polymer- Graphene Nanocomposites, A Weerasinghe and CT Lu and D Maroudas and A Ramasubramaniam, ACS APPLIED MATERIALS & INTERFACES, 9, 23092-23098 (2017). (DOI: 10.1021/acsami.7b03159) abstract

Molecular Insight into Water Desalination across Multilayer Graphene Oxide Membranes, B Chen and HF Jiang and X Liu and XJ Hu, ACS APPLIED MATERIALS & INTERFACES, 9, 22826-22836 (2017). (DOI: 10.1021/acsami.7b05307) abstract

Self-organization of clusters by a standing surface acoustic wave, C Taillan and N Combe and J Morillo, PHYSICAL REVIEW B, 96, 035414 (2017). (DOI: 10.1103/PhysRevB.96.035414) abstract

Robustness of the cluster expansion: Assessing the roles of relaxation and numerical error, AH Nguyen and CW Rosenbrock and CS Reese and GLW Hart, PHYSICAL REVIEW B, 96, 014107 (2017). (DOI: 10.1103/PhysRevB.96.014107) abstract

Thermal stiffening of clamped elastic ribbons, DD Wan and DR Nelson and MJ Bowick, PHYSICAL REVIEW B, 96, 014106 (2017). (DOI: 10.1103/PhysRevB.96.014106) abstract

Assessment of elastic models in supercooled water: A molecular dynamics study with the TIP4P/2005f force field, E Guillaud and L Joly and D de Ligny and S Merabia, JOURNAL OF CHEMICAL PHYSICS, 147, 014504 (2017). (DOI: 10.1063/1.4991372) abstract

Effects of specimen size and yttria concentration on mechanical properties of single crystalline yttria-stabilized tetragonal zirconia nanopillars, N Zhang and MA Zaeem, JOURNAL OF APPLIED PHYSICS, 122, 014302 (2017). (DOI: 10.1063/1.4991339) abstract

Effect of pH on chitosan hydrogel polymer network structure, HC Xu and S Matysiak, CHEMICAL COMMUNICATIONS, 53, 7373-7376 (2017). (DOI: 10.1039/c7cc01826f) abstract

The fractal correlation between relaxation dynamics and atomic-level structures observed in metallic glasses by computer simulation, MH Yang and JH Li and BX Liu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 16850-16856 (2017). (DOI: 10.1039/c7cp02205k) abstract

Molecular dynamics simulation of the local concentration and structure in multicomponent aerosol nanoparticles under atmospheric conditions, KS Karadima and VG Mavrantzas and SN Pandis, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 16681-16692 (2017). (DOI: 10.1039/c7cp02036h) abstract

The bouncing threshold in silica nanograin collisions, ML Nietiadi and P Umstatter and T Tjong and Y Rosandi and EN Millan and EM Bringa and HM Urbassek, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 16555-16562 (2017). (DOI: 10.1039/c7cp02106b) abstract

Three-dimensional atomic models from a single projection using Z-contrast imaging: verification by electron tomography and opportunities, A De Backer and L Jones and I Lobato and T Altantzis and B Goris and PD Nellist and S Bals and S Van Aert, NANOSCALE, 9, 8791-8798 (2017). (DOI: 10.1039/c7nr02656k) abstract

MgFeSiO4 as a potential cathode material for magnesium batteries: ion diffusion rates and voltage trends, J Heath and HR Chen and MS Islam, JOURNAL OF MATERIALS CHEMISTRY A, 5, 13161-13167 (2017). (DOI: 10.1039/c7ta03201c) abstract

Effects of Temperature and Shear on the Adsorption of Surfactants on Carbon Nanotubes, MD Vo and DV Papavassiliou, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 14339-14348 (2017). (DOI: 10.1021/acs.jpcc.7b03904) abstract

Simulation Protocol for Prediction of a Solid-Electrolyte Interphase on the Silicon-based Anodes of a Lithium-Ion Battery: ReaxFF Reactive Force Field, KS Yun and SJ Pai and BC Yeo and KR Lee and SJ Kim and SS Han, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 2812-2818 (2017). (DOI: 10.1021/acs.jpclett.7b00898) abstract

Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations, PM Piaggi and O Valsson and M Parrinello, PHYSICAL REVIEW LETTERS, 119, 015701 (2017). (DOI: 10.1103/PhysRevLett.119.015701) abstract

Colloidal Spherocylinders at an Interface: Flipper Dynamics and Bilayer Formation, T Li and G Brandani and D Marenduzzo and PS Clegg, PHYSICAL REVIEW LETTERS, 119, 018001 (2017). (DOI: 10.1103/PhysRevLett.119.018001) abstract

Vapor-liquid coexisting morphology of all-atom water model through generalized isothermal isobaric ensemble molecular dynamics simulation, LK Yin and S Xu and S Jeong and Y Jho and JJ Wang and X Zhou, ACTA PHYSICA SINICA, 66, 136102 (2017). (DOI: 10.7498/aps.66.136102) abstract

Supercritical Gruneisen parameter and its universality at the Frenkel line, L Wang and MT Dove and K Trachenko and YD Fomin and VV Brazhkin, PHYSICAL REVIEW E, 96, 012107 (2017). (DOI: 10.1103/PhysRevE.96.012107) abstract

Theory of wavelet-based coarse-graining hierarchies for molecular dynamics, BC Rinderspacher and JP Bardhan and AE Ismail, PHYSICAL REVIEW E, 96, 013301 (2017). (DOI: 10.1103/PhysRevE.96.013301) abstract

In Situ Observation of Twin Boundary Sliding in Single Crystalline Cu Nanowires, YH Yue and Q Zhang and XJ Zhang and ZY Yang and PG Yin and L Guo, SMALL, 13, UNSP 1604296 (2017). (DOI: 10.1002/smll.201604296) abstract

Intrinsic Notch Effect Leads to Breakdown of Griffith Criterion in Graphene, F Liu and QH Tang and TC Wang, SMALL, 13, UNSP 1700028 (2017). (DOI: 10.1002/smll.201700028) abstract

Atomic scale investigation of nanocrack evolution in single-crystal and bicrystal metals under compression and shear deformation, QH Fang and J Li and H Luo and JK Du and B Liu, JOURNAL OF ALLOYS AND COMPOUNDS, 710, 281-291 (2017). (DOI: 10.1016/j.jallcom.2017.03.230) abstract

Dynamics of Dissolutive Wetting: A Molecular Dynamics Study, QZ Yuan and JH Yang and Y Sui and YP Zhao, LANGMUIR, 33, 6464-6470 (2017). (DOI: 10.1021/acs.langmuir.7b01154) abstract

Stochastic homogenization of nano-thickness thin films including patterned holes using structural perturbation method, H Shin and S Chang and J Jeong and M Cho, PROBABILISTIC ENGINEERING MECHANICS, 49, 1-12 (2017). (DOI: 10.1016/j.probengmech.2017.08.001) abstract

The adsorption and activation of formic acid on different anatase TiO2 surfaces, HQ Dong and ZZ Zhuang and YB Gu and JR Gao, JOURNAL OF ENERGY CHEMISTRY, 26, 738-742 (2017). (DOI: 10.1016/j.jechem.2017.03.009) abstract

Light-induced picosecond rotational disordering of the inorganic sublattice in hybrid perovskites, XX Wu and LZ Tan and XZ Shen and T Hu and K Miyata and MT Trinh and RK Li and R Coffee and S Liu and DA Egger and I Makasyuk and Q Zheng and A Fry and JS Robinson and MD Smith and B Guzelturk and HI Karunadasa and XJ Wang and XY Zhu and L Kronik and AM Rappe and AM Lindenberg, SCIENCE ADVANCES, 3, UNSP e1602388 (2017). (DOI: 10.1126/sciadv.1602388) abstract

Understanding the molecular mechanism of pulse current charging for stable lithium-metal batteries, Q Li and S Tan and LL Li and YY Lu and Y He, SCIENCE ADVANCES, 3, e1701246 (2017). (DOI: 10.1126/sciadv.1701246) abstract

Micromechanical modeling approach to derive the yield surface for BCC and FCC steels using statistically informed microstructure models and nonlocal crystal plasticity, N Vajragupta and S Ahmed and M Boeff and A Ma and A Hartmaier, PHYSICAL MESOMECHANICS, 20, 343-352 (2017). (DOI: 10.1134/S1029959917030109) abstract

Premelting generation of interstitial defects in polycrystalline indium, EV Goncharova and AS Makarov and RA Konchakov and NP Kobelev and VA Khonik, JETP LETTERS, 106, 35-39 (2017). (DOI: 10.1134/S0021364017130070) abstract

Interactions of lattice distortion fields in nano polycrystalline materials revealed by molecular dynamics and X-ray powder diffraction, A Leonardi and DL Bish, ACTA MATERIALIA, 133, 380-392 (2017). (DOI: 10.1016/j.actamat.2017.04.072) abstract

Extracting knowledge from molecular mechanics simulations of grain boundaries using machine learning, JA Gomberg and AJ Medford and SR Kalidindi, ACTA MATERIALIA, 133, 100-108 (2017). (DOI: 10.1016/j.actamat.2017.05.009) abstract

Fatigue Resistant Bioinspired Composite from Synergistic Two- Dimensional Nanocomponents, SJ Wan and Q Zhang and XH Zhou and DC Li and BH Ji and L Jiang and QF Cheng, ACS NANO, 11, 7074-7083 (2017). (DOI: 10.1021/acsnano.7b02706) abstract

Thermal processing and enthalpy storage of a binary amorphous solid: A molecular dynamics study, PM Derlet and R Maass, JOURNAL OF MATERIALS RESEARCH, 32, 2668-2679 (2017). (DOI: 10.1557/jmr.2017.251) abstract

Effects of the Methane Content on the Water-Oil Interface: Insights from the Molecular Level, J Zhang and ZH Dong and YN Zhang and MH Wang and YG Yan, ENERGY & FUELS, 31, 7026-7032 (2017). (DOI: 10.1021/acs.energyfuels.7b01001) abstract

A Coarse-Grained Force Field Parameterized for MgCl2 and CaCl2 Aqueous Solutions, Z Gong and H Sun, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 57, 1599-1608 (2017). (DOI: 10.1021/acs.jcim.7b00206) abstract

The induced anisotropy in thermal conductivity of thorium dioxide and cerium dioxide, MJ Rahman and B Szpunar and JA Szpunar, MATERIALS RESEARCH EXPRESS, 4, 075512 (2017). (DOI: 10.1088/2053-1591/aa7c34) abstract

Shuttlecock-Shaped Molecular Rectifier: Asymmetric Electron Transport Coupled with Controlled Molecular Motion, T Ryu and Y Lansac and YH Jang, NANO LETTERS, 17, 4061-4066 (2017). (DOI: 10.1021/acs.nanolett.7b00596) abstract

Channeling of low energy atomic particles in carbon nanotubes with heterojunctions, AV Stepanov and GM Filippov, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 402, 263-266 (2017). (DOI: 10.1016/j.nimb.2017.03.134) abstract

Computational Insights into Materials and Interfaces for Capacitive Energy Storage, C Zhan and C Lian and Y Zhang and MW Thompson and Y Xie and JZ Wu and PRC Kent and PT Cummings and DE Jiang and DJ Wesolowski, ADVANCED SCIENCE, 4, 1700059 (2017). (DOI: 10.1002/advs.201700059) abstract

Density functional theory calculations of helium clustering in mono-, di-, and hexa-vacancy in silicon, L Pizzagalli and ML David and J Deres, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 214, 1700263 (2017). (DOI: 10.1002/pssa.201700263) abstract

The effect of size and composition on the strength and hardening of Cu- Ni/Nb nanoscale metallic composites, IN Mastorakos and RL Schoeppner and B Kowalczyk and DF Bahr, JOURNAL OF MATERIALS RESEARCH, 32, 2542-2550 (2017). (DOI: 10.1557/jmr.2017.213) abstract

Molecular Dynamics Study of Thermodynamic Properties of Nanoclusters for Additive Manufacturing, TQ Vo and BH Kim, INTERNATIONAL JOURNAL OF PRECISION ENGINEERING AND MANUFACTURING-GREEN TECHNOLOGY, 4, 301-306 (2017). (DOI: 10.1007/s40684-017-0036-8) abstract

Modeling defects and plasticity in MgSiO3 post-perovskite: Part 3-Screw and edge 001 dislocations, AM Goryaeva and P Carrez and P Cordier, PHYSICS AND CHEMISTRY OF MINERALS, 44, 521-533 (2017). (DOI: 10.1007/s00269-017-0879-0) abstract

Quantitative Characterization of the Binding and Unbinding of Millimolar Drug Fragments with Molecular Dynamics Simulations, AC Pan and HF Xu and T Palpant and DE Shaw, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 3372-3377 (2017). (DOI: 10.1021/acs.jctc.7b00172) abstract

Atomistic origin of size effects in fatigue behavior of metallic glasses, ZD Sha and WH Wong and QX Pei and PS Branicio and ZS Liu and TJ Wang and TF Guo and HJ Gao, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 104, 84-95 (2017). (DOI: 10.1016/j.jmps.2017.04.005) abstract

Experimental and simulation study of carbon dioxide, brine, and muscovite surface interactions, CM Tenney and T Dewers and K Chaudhary and EN Matteo and MB Cardenas and RT Cygan, JOURNAL OF PETROLEUM SCIENCE AND ENGINEERING, 155, 78-88 (2017). (DOI: 10.1016/j.petrol.2016.10.010) abstract

A Novel Multiblock Copolymer of CO2-Based PPC-mb-PBS: From Simulation to Experiment, JX Qin and WK Luo and M Li and P Chen and SJ Wang and S Ren and DM Han and M Xiao and YZ Meng, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 5, 5922-5930 (2017). (DOI: 10.1021/acssuschemeng.7b00634) abstract

Low energy ion-solid interactions and chemistry effects in a series of pyrochlores, LY Dong and YH Li and R Devanathan and W Setyawan and F Gao, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 100, 3132-3144 (2017). (DOI: 10.1111/jace.14836) abstract

Molecular dynamics simulations of cascade damage near the Y2Ti2O7 nanocluster/ferrite interface in nanostructured ferritic alloys, YQ Sun and WS Lai, CHINESE PHYSICS B, 26, 076106 (2017). (DOI: 10.1088/1674-1056/26/7/076106) abstract

Molecular dynamics simulation of decomposition and thermal conductivity of methane hydrate in porous media, P Guo and YK Pan and LL Li and B Tang, CHINESE PHYSICS B, 26, 073101 (2017). (DOI: 10.1088/1674-1056/26/7/073101) abstract

Role of solvation structure in the shuttling of the hydrated excess proton, R Biswas and GA Voth, JOURNAL OF CHEMICAL SCIENCES, 129, 1045-1051 (2017). (DOI: 10.1007/s12039-017-1283-5) abstract

A coarse-grained model based on core-oftened potentials for anomalous polymers, RJC Batista and EAS Torres and AB de Oliveira and MCB Barbosa, JOURNAL OF CHEMICAL SCIENCES, 129, 999-1003 (2017). (DOI: 10.1007/s12039-017-1311-5) abstract

Molecular Dynamics Investigation of Efficient SO2 Absorption by Anion- Functionalized Ionic Liquids, A Mondal and S Balasubramanian, JOURNAL OF CHEMICAL SCIENCES, 129, 859-872 (2017). (DOI: 10.1007/s12039-017-1236-z) abstract

Validity of the Rosenfeld relationship: A comparative study of the network forming NTW model and other simple liquids, A Banerjee and MK Nandi and SM Bhattacharyya, JOURNAL OF CHEMICAL SCIENCES, 129, 793-800 (2017). (DOI: 10.1007/s12039-017-1249-7) abstract

Effects of water content on the dissolution behavior of wool keratin using 1-ethyl-3-methylimidazolium dimethylphosphate, ZL Zhang and XC Zhang and Y Nie and H Wang and SS Zheng and SJ Zhang, SCIENCE CHINA- CHEMISTRY, 60, 934-941 (2017). (DOI: 10.1007/s11426-016-9019-8) abstract

Prediction of self-assemblies of sodium dodecyl sulfate and fragrance additives using coarse-grained force fields, CW Yang and Z Shen and L Wu and HQ Tang and LF Zhao and FL Cao and H Sun, JOURNAL OF MOLECULAR MODELING, 23, 211 (2017). (DOI: 10.1007/s00894-017-3364-2) abstract

Substantially enhanced durability of polyhedral oligomeric silsequioxane-polyimide nanocomposites against atomic oxygen erosion, XB Li and A Al-Ostaz and M Jaradat and F Rahmani and S Nouranian and G Rushing and A Manasrah and H Alkhateb and M Finckenor and J Lichtenhan, EUROPEAN POLYMER JOURNAL, 92, 233-249 (2017). (DOI: 10.1016/j.eurpolymj.2017.05.004) abstract

Molecular dynamics investigation of thermo-physical properties and hydrogen-bonds of 1-ethyl-3-methylimidazolium dimethylphosphate-water system, TY Li and ZC Zhao and XD Zhang, JOURNAL OF MOLECULAR LIQUIDS, 237, 89-98 (2017). (DOI: 10.1016/j.molliq.2017.04.031) abstract

Accurate calculation of near-critical heat capacities C-P and C-V of argon using molecular dynamics, J Nichele and AB de Oliveira and LSD Alves and I Borges, JOURNAL OF MOLECULAR LIQUIDS, 237, 65-70 (2017). (DOI: 10.1016/j.molliq.2017.03.120) abstract

A computational model for assessing high-velocity debris impact in space applications, M Bergh and V Garcia, SHOCK WAVES, 27, 675-684 (2017). (DOI: 10.1007/s00193-017-0709-9) abstract

Atomistic simulations of thermodynamic properties of Xe gas bubbles in U10Mo fuels, SY Hu and W Setyawan and VV Joshi and CA Lavender, JOURNAL OF NUCLEAR MATERIALS, 490, 49-58 (2017). (DOI: 10.1016/j.jnucmat.2017.04.016) abstract

Adaptively restrained molecular dynamics in LAMMPS, KK Singh and S Redon, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 055013 (2017). (DOI: 10.1088/1361-651X/aa7345) abstract

Dislocation modelling in Mg2SiO4 forsterite: an atomic-scale study based on the THB1 potential, S Mahendran and P Carrez and S Groh and P Cordier, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 054002 (2017). (DOI: 10.1088/1361-651X/aa6efa) abstract

Effect of the presence of organic matter on bubble points of oils in shales, M Pathak and P Panja and R Levey and M Deo, AICHE JOURNAL, 63, 3083-3095 (2017). (DOI: 10.1002/aic.15635) abstract

Linking particle properties to dense suspension extrusion flow characteristics using discrete element simulations, C Ness and JY Ooi and J Sun and M Marigo and P McGuire and H Xu and H Stitt, AICHE JOURNAL, 63, 3069-3082 (2017). (DOI: 10.1002/aic.15768) abstract

Anharmonicity induced thermal modulation in stressed graphene, JJ Jiang and WC Fu and JG Chen and H Zhao, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 60, 070512 (2017). (DOI: 10.1007/s11433-017-9041-8) abstract

High-temperature decomposition of the cellulose molecule: a stochastic molecular dynamics study, A Paajanen and J Vaari, CELLULOSE, 24, 2713-2725 (2017). (DOI: 10.1007/s10570-017-1325-7) abstract

The effects of intertube bridging through graphene nanoribbons on the mechanical properties of pillared graphene, D Bilgili and L Kirkayak and M Kirca, COMPOSITES PART B-ENGINEERING, 120, 1-9 (2017). (DOI: 10.1016/j.compositesb.2017.03.064) abstract

Effect of lattice relaxation on thermal conductivity of fcc-based structures: an efficient procedure of molecular dynamics simulation, MY Ha and G Choi and DH Kim and HS Kim and SH Park and WB Lee, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 055011 (2017). (DOI: 10.1088/1361-651X/aa6a2d) abstract

Core structures and mobility of < c > dislocations in magnesium, HD Fan and J Tang and XF Tian and QY Wang and XB Tian and JA El-Awady, SCRIPTA MATERIALIA, 135, 37-40 (2017). (DOI: 10.1016/j.scriptamat.2017.03.012) abstract

Nanoscratching of iron: A novel approach to characterize dislocation microstructures, N Gunkelmann and IA Alhafez and D Steinberger and HM Urbassek and S Sandfeld, COMPUTATIONAL MATERIALS SCIENCE, 135, 181-188 (2017). (DOI: 10.1016/j.commatsci.2017.04.008) abstract

Shock induced deformation response of single crystal copper: Effect of crystallographic orientation, A Neogi and N Mitra, COMPUTATIONAL MATERIALS SCIENCE, 135, 141-151 (2017). (DOI: 10.1016/j.commatsci.2017.04.009) abstract

Statistical and image analysis for characterizing simulated atomic- scale damage in crystals, D Li and BJ Reich and DW Brenner, COMPUTATIONAL MATERIALS SCIENCE, 135, 119-126 (2017). (DOI: 10.1016/j.commatsci.2017.03.054) abstract

A multiscale model for amorphous materials, S Urata and SF Li, COMPUTATIONAL MATERIALS SCIENCE, 135, 64-77 (2017). (DOI: 10.1016/j.commatsci.2017.03.029) abstract

Vacancy dissociation in body-centered cubic screw dislocation cores, LM Hale and CA Becker, COMPUTATIONAL MATERIALS SCIENCE, 135, 1-8 (2017). (DOI: 10.1016/j.commatsci.2017.02.033) abstract

Comparison of the Green-Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity, B Dongre and T Wang and GKH Madsen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 054001 (2017). (DOI: 10.1088/1361-651X/aa6f57) abstract

LAMMPS integrated materials engine (LIME) for efficient automation of particle-based simulations: application to equation of state generation, BC Barnes and KW Leiter and R Becker and J Knap and JK Brennan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 055006 (2017). (DOI: 10.1088/1361-651X/aa6e36) abstract

Transport properties of SiO2/H2O solid-gas system for industrial flue gas: A molecular dynamics study, YS Yu and YB Tao and YL He, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 110, 723-729 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.03.067) abstract

Atomicrex-a general purpose tool for the construction of atomic interaction models, A Stukowski and E Fransson and M Mock and P Erhart, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 055003 (2017). (DOI: 10.1088/1361-651X/aa6ecf) abstract

Estimates of point defect production in aquartz using molecular dynamics simulations, BJ Cowen and MS El-Genk, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 055001 (2017). (DOI: 10.1088/1361-651X/aa6f4f) abstract

Confinement effects on the thermal stability of poly(ethylene oxide)/graphene nanocomposites: A reactive molecular dynamics simulation study, F Rahmani and M Mahdavi and S Nouranian and A Al-Ostaz, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 1026-1035 (2017). (DOI: 10.1002/polb.24355) abstract

Effect of chain structure on the glass transition temperature and viscoelastic property of cis-1,4-polybutadiene via molecular simulation, YY Gao and YP Wu and J Liu and LQ Zhang, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 1005-1016 (2017). (DOI: 10.1002/polb.24342) abstract

Thermal transmittance in graphene based networks for polymer matrix composites, MB Bigdeli and M Fasano, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 117, 98-105 (2017). (DOI: 10.1016/j.ijthermalsci.2017.03.009) abstract

Super-elasticity and deformation mechanism of three-dimensional pillared graphene network structures, YC Wang and YB Zhu and FC Wang and XY Liu and HA Wu, CARBON, 118, 588-596 (2017). (DOI: 10.1016/j.carbon.2017.03.092) abstract

Electrochemical surface modification of carbon fibres by grafting of amine, carboxylic and lipophilic amide groups, L Servinis and KM Beggs and C Scheffler and E Wolfel and JD Randall and TR Gengenbach and B Demir and TR Walsh and EH Doeven and PS Francis and LC Henderson, CARBON, 118, 393-403 (2017). (DOI: 10.1016/j.carbon.2017.03.064) abstract

Twin graphene: A novel two-dimensional semiconducting carbon allotrope, JW Jiang and JT Leng and JX Li and ZR Guo and TC Chang and XM Guo and TY Zhang, CARBON, 118, 370-375 (2017). (DOI: 10.1016/j.carbon.2017.03.067) abstract

Giant energy absorption capacity of graphene-based carbon honeycombs, LJ Yi and TC Chang and XQ Feng and YY Zhang and J Wang and B Huang, CARBON, 118, 348-357 (2017). (DOI: 10.1016/j.carbon.2017.03.070) abstract

Interfacial strengthening between graphene and polymer through Stone- Thrower-Wales defects: Ab initio and molecular dynamics simulations, J Moon and S Yang and M Cho, CARBON, 118, 66-77 (2017). (DOI: 10.1016/j.carbon.2017.03.021) abstract

Ultra high stiffness and thermal conductivity of graphene like C3N, B Mortazavi, CARBON, 118, 25-34 (2017). (DOI: 10.1016/j.carbon.2017.03.029) abstract

Multiscale modeling of regularly staggered carbon fibers embedded in nano-reinforced composites, SI Kundalwal and SA Meguid, EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 64, 69-84 (2017). (DOI: 10.1016/j.euromechsol.2017.01.014) abstract

Polar rotor scattering as atomic-level origin of low mobility and thermal conductivity of perovskite CH3NH3PbI3, B Li and Y Kawakita and YC Liu and MC Wang and M Matsuura and K Shibata and S Ohira-Kawamura and T Yamada and SC Lin and KJ Nakajima and SZ Liu, NATURE COMMUNICATIONS, 8, 16086 (2017). (DOI: 10.1038/ncomms16086) abstract

Super stretchable hexagonal boron nitride Kirigami, TW Han and F Scarpa and NL Allan, THIN SOLID FILMS, 632, 35-43 (2017). (DOI: 10.1016/j.tsf.2017.03.059) abstract

Generalized stacking fault energy and dislocation properties in NiTi shape memory alloys, F Yazdandoost and R Mirzaeifar, JOURNAL OF ALLOYS AND COMPOUNDS, 709, 72-81 (2017). (DOI: 10.1016/j.jallcom.2017.03.090) abstract

Thermal Conductivity and Tensile Response of Phosphorene Nanosheets with Vacancy Defects, B Liu and LC Bai and EA Korznikova and SV Dmitriev and AWK Law and K Zhou, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 13876-13887 (2017). (DOI: 10.1021/acs.jpcc.7b02933) abstract

Insights on Capillary Adsorption of Aqueous Sodium Chloride Solution in the Nanometer Calcium Silicate Channel: A Molecular Dynamics Study, DS Hou and DK Li and J Yu and P Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 13786-13797 (2017). (DOI: 10.1021/acs.jpcc.7b04367) abstract

Molecular Dynamic Simulations of Ionic Liquid's Structural Variations from Three to One Layers inside a Series of Slit and Cylindrical Nanopores, K Ma and XW Wang and J Forsman and CE Woodward, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 13539-13548 (2017). (DOI: 10.1021/acs.jpcc.7b03319) abstract

Adverse Effects of Polymer Coating on Heat Transport at the Solid- Liquid Interface, SH Ju and B Palpant and Y Chalopin, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 13474-13480 (2017). (DOI: 10.1021/acs.jpcc.7b02123) abstract

Modeling the Effect of Polymer Chain Stiffness on the Behavior of Polymer Nanocomposites, JJ Burgos-Marmol and O Alvarez-Machancoses and A Patti, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 6245-6256 (2017). (DOI: 10.1021/acs.jpcb.7b02502) abstract

Luminescent tunable polydots: Charge effects in confined geometry, S Wijesinghe and S Maskey and D Perahia and GS Grest, JOURNAL OF CHEMICAL PHYSICS, 146, 244907 (2017). (DOI: 10.1063/1.4990506) abstract

Stiffness-guided motion of a droplet on a solid substrate, PE Theodorakis and SA Egorov and A Milchev, JOURNAL OF CHEMICAL PHYSICS, 146, 244705 (2017). (DOI: 10.1063/1.4990436) abstract

Nonequilibrium molecular dynamics simulations of nanoconfined fluids at solid-liquid interfaces, M Morciano and M Fasano and A Nold and C Braga and P Yatsyshin and DN Sibley and BD Goddard and E Chiavazzo and P Asinari and S Kalliadasis, JOURNAL OF CHEMICAL PHYSICS, 146, 244507 (2017). (DOI: 10.1063/1.4986904) abstract

Transitions between multiple dynamical states in a confined dense active-particle system, PS Mahapatra and A Kulkarni and S Mathew and MV Panchagnula and S Vedantam, PHYSICAL REVIEW E, 95, 062610 (2017). (DOI: 10.1103/PhysRevE.95.062610) abstract

The role of liquid-liquid transition in glass formation of CuZr alloys, X Zhao and CZ Wang and HJ Zheng and ZA Tian and LN Hu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 15962-15972 (2017). (DOI: 10.1039/c7cp02111a) abstract

Investigation of interfacial thermal transport across graphene and an organic semiconductor using molecular dynamics simulations, XY Wang and JC Zhang and Y Chen and PKL Chan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 15933-15941 (2017). (DOI: 10.1039/c7cp01958k) abstract

Designing polymer nanocomposites with a semi-interpenetrating or interpenetrating network structure: toward enhanced mechanical properties, WH Wang and GY Hou and ZJ Zheng and L Wang and J Liu and YP Wu and LQ Zhang and AV Lyulin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 15808-15820 (2017). (DOI: 10.1039/c7cp01453h) abstract

Effect of Polymer Architecture on the Structure and Interactions of Polymer Grafted Particles: Theory and Simulations, KJ Modica and TB Martin and A Jayaraman, MACROMOLECULES, 50, 4854-4866 (2017). (DOI: 10.1021/acs.macromol.7b00524) abstract

"Plunger" Method for Simulating Crystal-Melt Interfacial Free Energies, Q Chen and D Kozuch and ST Milner, MACROMOLECULES, 50, 4797-4806 (2017). (DOI: 10.1021/acs.macromol.7b00421) abstract

Inhibitory Effect of Adsorbed Water on the Transport of Methane in Carbon Nanotubes, L Liu and CX Hu and D Nicholson and SK Bhatia, LANGMUIR, 33, 6280-6291 (2017). (DOI: 10.1021/acs.langmuir.7b01070) abstract

Defect creation in amorphous HfO2 facilitated by hole and electron injection, J Strand and M Kaviani and AL Shluger, MICROELECTRONIC ENGINEERING, 178, 279-283 (2017). (DOI: 10.1016/j.mee.2017.05.005) abstract

Hole trapping in amorphous HfO2 and Al2O3 as a source of positive charging, J Strand and OA Dicks and M Kaviani and AL Shluger, MICROELECTRONIC ENGINEERING, 178, 235-239 (2017). (DOI: 10.1016/j.mee.2017.05.012) abstract

Characterization of interfacial delamination in multi-layered integrated circuit packaging, P Lin and F Shen and A Yeo and B Liu and M Xue and H Xu and K Zhou, SURFACE & COATINGS TECHNOLOGY, 320, 349-356 (2017). (DOI: 10.1016/j.surfcoat.2016.12.050) abstract

Solid-liquid interfacial free energy and its anisotropy in the Cu-Ni binary system investigated by molecular dynamics simulations, C Qi and B Xu and LT Kong and JF Li, JOURNAL OF ALLOYS AND COMPOUNDS, 708, 1073-1080 (2017). (DOI: 10.1016/j.jallcom.2017.03.077) abstract

Microstructure evolution and self-propagating reactions in Ni-Al nanofoils: An atomic-scale description, V Turlo and O Politano and F Baras, JOURNAL OF ALLOYS AND COMPOUNDS, 708, 989-998 (2017). (DOI: 10.1016/j.jallcom.2017.03.051) abstract

Evolution mechanism of interface cohesion for the coating inducing by laser cladding YSZ@Ni core-shell nanoparticles: Experimental and theoretical research, HZ Zheng and Y Tan and Z Chen and GF Li and XY Shu and HB Guo, JOURNAL OF ALLOYS AND COMPOUNDS, 708, 844-852 (2017). (DOI: 10.1016/j.jallcom.2017.03.083) abstract

Effects of chemical alternation on damage accumulation in concentrated solid-solution alloys, MW Ullah and HZ Xue and G Velisa and K Jin and HB Bei and WJ Weber and YW Zhang, SCIENTIFIC REPORTS, 7, 4146 (2017). (DOI: 10.1038/s41598-017-04541-8) abstract

Phonon thermal transport in silicene-germanene superlattice: a molecular dynamics study, XY Wang and Y Hong and PKL Chan and J Zhang, NANOTECHNOLOGY, 28, 255403 (2017). (DOI: 10.1088/1361-6528/aa71fa) abstract

Metastable Vapor in a Janus Nanoconfinement, BS Jabes and J Driskill and D Vanzo and D Bratko and A Luzar, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 13144-13150 (2017). (DOI: 10.1021/acs.jpcc.7b02147) abstract

Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion, WW Zhang and ACT van Duin, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 6021-6032 (2017). (DOI: 10.1021/acs.jpcb.7b02548) abstract

Reactive Molecular Dynamics Simulations to Understand Mechanical Response of Thaumasite under Temperature and Strain Rate Effects, S Hajilar and B Shafei and T Cheng and A Jaramillo-Botero, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 4688-4697 (2017). (DOI: 10.1021/acs.jpca.7b02824) abstract

Mechanical properties of iron filled carbon nanotubes: Numerical simulations, V Munizaga and R Ramirez and M Kiwi and G Garcia, JOURNAL OF APPLIED PHYSICS, 121, 234303 (2017). (DOI: 10.1063/1.4986484) abstract

Elastically driven intermittent microscopic dynamics in soft solids, M Bouzid and J Colombo and LV Barbosa and E Del Gado, NATURE COMMUNICATIONS, 8, 15846 (2017). (DOI: 10.1038/ncomms15846) abstract

Water flow in carbon nanotubes: The effect of tube flexibility and thermostat, A Sam and SK Kannam and R Hartkamp and SP Sathian, JOURNAL OF CHEMICAL PHYSICS, 146, 234701 (2017). (DOI: 10.1063/1.4985252) abstract

Impact of atomic-scale surface morphology on the size-dependent yield stress of gold nanoparticles, L Yang and JJ Bian and GF Wang, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 245302 (2017). (DOI: 10.1088/1361-6463/aa7096) abstract

Diffusion and aggregation of oxygen vacancies in amorphous silica, MS Munde and DZ Gao and AL Shluger, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 245701 (2017). (DOI: 10.1088/1361-648X/aa6f9a) abstract

Tensile properties of AlCrCoFeCuNi glassy alloys: A molecular dynamics simulation study, Y Afkham and M Bahramyan and RT Mousavian and D Brabazon, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 698, 143-151 (2017). (DOI: 10.1016/j.msea.2017.05.057) abstract

Properties of magmatic liquids by molecular dynamics simulation: The example of a MORB melt, T Dufils and N Folliet and B Mantisi and N Sator and B Guillot, CHEMICAL GEOLOGY, 461, 34-46 (2017). (DOI: 10.1016/j.chemgeo.2016.06.030) abstract

The coalescence of heterogeneous liquid metal on nano substrate, L Wang and YF Li and XY Zhou and T Li and H Li, CHEMICAL PHYSICS, 490, 62-66 (2017). (DOI: 10.1016/j.chemphys.2017.04.009) abstract

Frequency-dependent mechanical damping in alloys, R Ranganathan and YF Shi and P Keblinski, PHYSICAL REVIEW B, 95, 214112 (2017). (DOI: 10.1103/PhysRevB.95.214112) abstract

Effects of bulk and interfacial anharmonicity on thermal conductance at solid/solid interfaces, NQ Le and CA Polanco and R Rastgarkafshgarkolaei and JJ Zhang and AW Ghosh and PM Norris, PHYSICAL REVIEW B, 95, 245417 (2017). (DOI: 10.1103/PhysRevB.95.245417) abstract

Dependence of the shape of graphene nanobubbles on trapped substance, H Ghorbanfekr-Kalashami and KS Vasu and RR Nair and FM Peeters and M Neek-Amal, NATURE COMMUNICATIONS, 8, 15844 (2017). (DOI: 10.1038/ncomms15844) abstract

Fracture toughness enhancement of thermoplastic/epoxy blends by the plastic yield of toughening agents: A multiscale analysis, H Shin and B Kim and JG Han and MY Lee and JK Park and M Cho, COMPOSITES SCIENCE AND TECHNOLOGY, 145, 173-180 (2017). (DOI: 10.1016/j.compscitech.2017.03.028) abstract

The competition of densification and structure ordering during crystallization of HCP-Mg in the framework of layering, J Luo and YW Jiang and RG Yu and YQ Wu, CHEMICAL PHYSICS LETTERS, 678, 203-211 (2017). (DOI: 10.1016/j.cplett.2017.04.043) abstract

Novel surface diffusion characteristics for a robust pentacene derivative on Au(111) surfaces, RA Miller and A Larson and K Pohl, CHEMICAL PHYSICS LETTERS, 678, 28-34 (2017). (DOI: 10.1016/j.cplett.2017.04.018) abstract

Influence of phase stability on the in situ growth stresses in Cu/Nb multilayered films, QY Guo and L Wan and XX Yu and F Vogel and GB Thompson, ACTA MATERIALIA, 132, 149-161 (2017). (DOI: 10.1016/j.actamat.2017.04.036) abstract

Ab initio modelling of solute segregation energies to a general grain boundary, L Huber and B Grabowski and M Militzer and J Neugebauer and J Rottler, ACTA MATERIALIA, 132, 138-148 (2017). (DOI: 10.1016/j.actamat.2017.04.024) abstract

Pseudoelasticity and shape memory effects in cylindrical FCC metal nanowires, R Rezaei and C Deng, ACTA MATERIALIA, 132, 49-56 (2017). (DOI: 10.1016/j.actamat.2017.04.039) abstract

Graphene and its elemental analogue: A molecular dynamics view of fracture phenomenon, T Rakib and S Mojumder and S Das and S Saha and M Motalab, PHYSICA B-CONDENSED MATTER, 515, 67-74 (2017). (DOI: 10.1016/j.physb.2017.04.009) abstract

Tuning Adsorption Duration To Control the Diffusion of a Nanoparticle in Adsorbing Polymers, XZ Cao and H Merlitz and CX Wu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 2629-2633 (2017). (DOI: 10.1021/acs.jpclett.7b01049) abstract

Nonzero Ideal Gas Contribution to the Surface Tension of Water, M Sega and B Fabian and P Jedlovszky, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 2608-2612 (2017). (DOI: 10.1021/acs.jpclett.7b01024) abstract

Enhanced Sampling of Phase Transitions in Coarse-Grained Lipid Bilayers, D Stelter and T Keyes, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 5770-5780 (2017). (DOI: 10.1021/acs.jpcb.6b11711) abstract

Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations, V Ponce and DE Galvez-Aranda and JM Seminario, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 12959-12971 (2017). (DOI: 10.1021/acs.jpcc.7b04190) abstract

Advancements in the Synthesis of Building Block Materials: Experimental Evidence and Modeled Interpretations of the Effect of Na and K on Imogolite Synthesis, N Arancibia-Miranda and M Escudey and R Ramirez and RI Gonzalez and ACT van Duin and M Kiwi, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 12658-12668 (2017). (DOI: 10.1021/acs.jpcc.6b12155) abstract

Ultra-long-range dynamic correlations in a microscopic model for aging gels, P Chaudhuri and L Berthier, PHYSICAL REVIEW E, 95, 060601 (2017). (DOI: 10.1103/PhysRevE.95.060601) abstract

Glassy nature and glass-to-crystal transition in the binary metallic glass CuZr, ZY Wei and C Shang and XJ Zhang and ZP Liu, PHYSICAL REVIEW B, 95, 214111 (2017). (DOI: 10.1103/PhysRevB.95.214111) abstract

Unravelling the surface composition of symmetric linear-cyclic polymer blends, M Megnidio-Tchoukouegno and FM Gaitho and GT Mola and M Tsige and G Pellicane, FLUID PHASE EQUILIBRIA, 441, 33-42 (2017). (DOI: 10.1016/j.fluid.2017.02.004) abstract

Mean free path dependent phonon contributions to interfacial thermal conductance, Y Tao and CH Liu and WY Chen and S Cai and C Chen and ZY Wei and KD Bi and JK Yang and YF Chen, PHYSICS LETTERS A, 381, 1899-1904 (2017). (DOI: 10.1016/j.physleta.2017.03.020) abstract

Cohesive law describing crack growth at iron/precipitate interfaces, A Elzas and B Thijsse, COMPUTATIONAL MATERIALS SCIENCE, 134, 214-224 (2017). (DOI: 10.1016/j.commatsci.2017.01.042) abstract

Mechanical properties of multilayer hexagonal silicon under uniaxial tension, YZ He and H Li and FX Wei and JQ Qi and QK Meng and YW Sui, COMPUTATIONAL MATERIALS SCIENCE, 134, 153-159 (2017). (DOI: 10.1016/j.commatsci.2017.03.045) abstract

Modeling pseudo-elasticity in NiTi: Why the MEAM potential outperforms the EAM-FS potential, P Srinivasan and L Nicola and A Simone, COMPUTATIONAL MATERIALS SCIENCE, 134, 145-152 (2017). (DOI: 10.1016/j.commatsci.2017.03.026) abstract

Mechanical, elastic and thermodynamic properties of crystalline lithium silicides, S Schwalbe and T Gruber and K Trepte and F Taubert and F Mertens and J Kortus, COMPUTATIONAL MATERIALS SCIENCE, 134, 48-57 (2017). (DOI: 10.1016/j.commatsci.2017.03.028) abstract

Force field for realistic molecular dynamics simulations of TiO2 growth, J Houska, COMPUTATIONAL MATERIALS SCIENCE, 134, 1-7 (2017). (DOI: 10.1016/j.commatsci.2017.03.024) abstract

Modeling the polymorphic transformations in amorphous solid ice, RV Belosludov and KV Gets and OS Subbotin and RK Zhdanov and YY Bozhko and VR Belosludov and J Kudoh, JOURNAL OF ALLOYS AND COMPOUNDS, 707, 108-113 (2017). (DOI: 10.1016/j.jallcom.2016.12.197) abstract

Plastic deformation induced anisotropy in metallic glasses: A molecular dynamics study, JE Velasco and A Concustell and E Pineda and D Crespo, JOURNAL OF ALLOYS AND COMPOUNDS, 707, 102-107 (2017). (DOI: 10.1016/j.jallcom.2016.12.233) abstract

Systematic derivation of implicit solvent models for the study of polymer collapse, B Song and N Charest and HA Morriss-Andrews and V Molinero and JE Shea, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 1353-1361 (2017). (DOI: 10.1002/jcc.24754) abstract

Compression of polymer brushes in the weak interpenetration regime: scaling theory and molecular dynamics simulations, PR Desai and S Sinha and S Das, SOFT MATTER, 13, 4159-4166 (2017). (DOI: 10.1039/c7sm00466d) abstract

Molecular Simulation Study of the Performance of Supported Ionic Liquid Phase Materials for the Separation of Carbon Dioxide from Methane and Hydrogen, S Budhathoki and JK Shah and EJ Maginn, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 56, 6775-6784 (2017). (DOI: 10.1021/acs.iecr.7b00763) abstract

Ionic hydration-induced evolution of decane-water interfacial tension, BY Wen and CZ Sun and BF Bai and EY Gatapova and OA Kabov, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 14606-14614 (2017). (DOI: 10.1039/c7cp01826f) abstract

Drop spreading on a superhydrophobic surface: pinned contact line and bending liquid surface, YB Wang and JE Andrews and LB Hu and S Das, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 14442-14452 (2017). (DOI: 10.1039/c7cp01777d) abstract

Aggregation of cyclic polypeptoids bearing zwitterionic end-groups with attractive dipole-dipole and solvophobic interactions: a study by small- angle neutron scattering and molecular dynamics simulation, P Du and A Li and X Li and YH Zhang and C Do and LL He and SW Rick and VT John and R Kumar and DH Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 14388-14400 (2017). (DOI: 10.1039/c7cp01602f) abstract

Size effect on dynamics and glass transition in metallic liquids and glasses, YZ Li and YT Sun and Z Lu and MZ Li and HY Bai and WH Wang, JOURNAL OF CHEMICAL PHYSICS, 146, 224502 (2017). (DOI: 10.1063/1.4984977) abstract

Effects of Membrane Defects and Polymer Hydrophobicity on Networking Kinetics of Vesicles, Y Xia and HS Jang and ZQ Shen and GD Bothun and Y Li and MP Nieh, LANGMUIR, 33, 5745-5751 (2017). (DOI: 10.1021/acs.langmuir.7b00373) abstract

Two-Dimensional Electric Double Layer Structure with Heterogeneous Surface Charge, C McCallum and S Pennathur and D Gillespie, LANGMUIR, 33, 5642-5651 (2017). (DOI: 10.1021/acs.langmuir.7b00731) abstract

Multiscale Simulations of Lamellar PS PEO Block Copolymers Doped with LiPF6 Ions, V Sethuraman and S Mogurampelly and V Ganesan, MACROMOLECULES, 50, 4542-4554 (2017). (DOI: 10.1021/acs.macromo1.7600125) abstract

Slip-Spring Model for the Linear and Nonlinear Viscoelastic Properties of Molten Polyethylene Derived from Atomistic Simulations, AP Sgouros and G Megariotis and DN Theodorou, MACROMOLECULES, 50, 4524-4541 (2017). (DOI: 10.1021/acs.macromol.7b00694) abstract

Intramicrogel Complexation of Oppositely Charged Compartments As a Route to Quasi-Hollow Structures, AA Rudov and APH Gelissen and G Lotze and A Schmid and T Eckert and A Pich and W Richtering and II Potemkin, MACROMOLECULES, 50, 4435-4445 (2017). (DOI: 10.1021/acs.macromol.7b00553) abstract

Mesoscale Simulations of Anion Exchange Membranes Based on Quaternary Ammonium Tethered Triblock Copolymers, F Sepehr and HJ Liu and XB Luo and CS Bae and ME Tuckerman and MA Hicknee and SJ Paddison, MACROMOLECULES, 50, 4397-4405 (2017). (DOI: 10.1021/acs.macromo1.7b00082) abstract

Experimental study of thermal rectification in suspended monolayer graphene, HD Wang and SQ Hu and K Takahashi and X Zhang and H Takamatsu and J Chen, NATURE COMMUNICATIONS, 8, 15843 (2017). (DOI: 10.1038/ncomms15843) abstract

Optimized interatomic potential for silicon and its application to thermal stability of silicene, GPP Pun and Y Mishin, PHYSICAL REVIEW B, 95, 224103 (2017). (DOI: 10.1103/PhysRevB.95.224103) abstract

Tailoring Auxetic and Contractile Graphene to Achieve Interface Structures with Fully Mechanically Controllable Thermal Transports, Y Gao and WZ Yang and BX Xu, ADVANCED MATERIALS INTERFACES, 4, 1700278 (2017). (DOI: 10.1002/admi.201700278) abstract

Mechanics of Nanostructured Porous Silica Aerogel Resulting from Molecular Dynamics Simulations, SP Patil and A Rege and Sagardas and M Itskov and B Markert, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 5660-5668 (2017). (DOI: 10.1021/acs.jpcb.7b03184) abstract

Molecular Insights on the CH4/CO2 Separation in Nanoporous Graphene and Graphene Oxide Separation Platforms: Adsorbents versus Membranes, A Khakpay and F Rahmani and S Nouranian and P Scovazzo, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 12308-12320 (2017). (DOI: 10.1021/acs.jpcc.7b03728) abstract

Hydration Structure of the Barite (001)-Water Interface: Comparison of X-ray Reflectivity with Molecular Dynamics Simulations, JN Bracco and SS Lee and JE Stubbs and PJ Eng and F Heberling and P Fenter and AG Stack, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 12236-12248 (2017). (DOI: 10.1021/acs.jpcc.7b02943) abstract

Nature of the Enhanced Self-Heating Ability of Imperfect Energetic Crystals Relative to Perfect Ones, C Deng and XG Xue and Y Chi and HZ Li and XP Long and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 12101-12109 (2017). (DOI: 10.1021/acs.jpcc.7b04518) abstract

Charge optimized many body (COMB) potentials for Pt and Au, AC Antony and SA Akhade and Z Lu and T Liang and MJ Janik and SR Phillpot and SB Sinnott, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 225901 (2017). (DOI: 10.1088/1361-648X/aa6d43) abstract

Prediction of the Wetting Behavior of Active and Hole-Transport Layers for Printed Flexible Electronic Devices Using Molecular Dynamics Simulations, R Bhowmik and RJ Berry and MF Durstock and BJ Leever, ACS APPLIED MATERIALS & INTERFACES, 9, 19269-19277 (2017). (DOI: 10.1021/acsami.6b14786) abstract

Molecular dynamics study of thermal transport in a nitrogenated holey graphene bilayer, XY Wang and Y Hong and DW Ma and JC Zhang, JOURNAL OF MATERIALS CHEMISTRY C, 5, 5119-5127 (2017). (DOI: 10.1039/c7tc01536d) abstract

Effect of grain boundaries on mechanical transverse wave propagations in graphene, J Xia and YB Zhu and FC Wang and HA Wu, JOURNAL OF APPLIED PHYSICS, 121, 215105 (2017). (DOI: 10.1063/1.4984763) abstract

Enhanced in-plane mechanical properties of nanoporous graphene-carbon nanotube network, HS Qin and Y Sun and JZ Liu and YL Liu, JOURNAL OF APPLIED PHYSICS, 121, 215104 (2017). (DOI: 10.1063/1.4984762) abstract

Chemical sputtering of boronized and oxidized carbon surfaces irradiated by low-energy deuterium atoms, FJ Dominguez-Gutierrez and PS Krstic, JOURNAL OF APPLIED PHYSICS, 121, 215302 (2017). (DOI: 10.1063/1.4984756) abstract

Computational methodology for solubility prediction: Application to the sparingly soluble solutes, LN Li and T Totton and D Frenkel, JOURNAL OF CHEMICAL PHYSICS, 146, 214110 (2017). (DOI: 10.1063/1.4983754) abstract

Mechanism of the fcc-to-hcp phase transformation in solid Ar, BX Li and GR Qian and AR Oganov and SE Boulfelfel and R Faller, JOURNAL OF CHEMICAL PHYSICS, 146, 214502 (2017). (DOI: 10.1063/1.4983167) abstract

Nanoporous poly(3-hexylthiophene) thin film structures from self- organization of a tunable molecular bottlebrush scaffold, SK Ahn and JMY Carrillo and JK Keum and JH Chen and D Uhrig and BS Lokitz and BG Sumpter and M Kilbey, NANOSCALE, 9, 7071-7080 (2017). (DOI: 10.1039/c7nr00015d) abstract

Magnetic field controlled graphene oxide-based origami with enhanced surface area and mechanical properties, OK Park and CS Tiwary and Y Yang and S Bhowmick and S Vinod and QB Zhang and VL Colvin and SAS Asif and R Vajtai and ES Penev and BI Yakobson and PM Ajayan, NANOSCALE, 9, 6991-6997 (2017). (DOI: 10.1039/c7nr01054k) abstract

Structure and dynamics of water confined in a graphene nanochannel under gigapascal high pressure: dependence of friction on pressure and confinement, L Yang and YJ Guo and DF Diao, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 14048-14054 (2017). (DOI: 10.1039/c7cp01962a) abstract

Anisotropic ion diffusion in alpha-Cr2O3: an atomistic simulation study, PH Cao and D Wells and MP Short, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 13658-13663 (2017). (DOI: 10.1039/c7cp00838d) abstract

Linking Silica Support Morphology to the Dynamics of Aminopolymers in Composites, JMY Carrillo and ME Potter and MA Sakwa-Novak and SH Pang and CW Jones and BG Sumpter, LANGMUIR, 33, 5412-5422 (2017). (DOI: 10.1021/acs.langmuir.7b00283) abstract

Understanding the essential proton-pumping kinetic gates and decoupling mutations in cytochrome c oxidase, RB Liang and JMJ Swanson and M Wikstrom and GA Voth, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, 5924-5929 (2017). (DOI: 10.1073/pnas.1703654114) abstract

Ultrafast Switching in Avalanche-Driven Ferroelectrics by Supersonic Kink Movements, EKH Salje and XF Wang and XD Ding and JF Scott, ADVANCED FUNCTIONAL MATERIALS, 27, 1700367 (2017). (DOI: 10.1002/adfm.201700367) abstract

Anisotropic, Transparent Films with Aligned Cellulose Nanofibers, MW Zhu and YL Wang and SZ Zhu and LS Xu and C Jia and JQ Dai and JW Song and YG Yao and YB Wang and YF Li and D Henderson and W Luo and H Li and ML Minus and T Li and LB Hu, ADVANCED MATERIALS, 29, 1606284 (2017). (DOI: 10.1002/adma.201606284) abstract

Binding affinity between small molecules in solvent and polymer film using molecular dynamics simulations, EQ Lin and XR You and RM Kriegel and RD Moffitt and RC Batra, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 522, 152-160 (2017). (DOI: 10.1016/j.colsurfa.2017.02.075) abstract

CHARMM-GUI 10 years for biomolecular modeling and simulation, S Jo and X Cheng and J Lee and S Kim and SJ Park and DS Patel and AH Beaven and KI Lee and H Rui and S Park and HS Lee and B Roux and AD MacKerell and JB Klauda and YF Qi and W Im, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 1114-1124 (2017). (DOI: 10.1002/jcc.24660) abstract

Hexagonal boron nitride: a promising substrate for graphene with high heat dissipation, ZW Zhang and SQ Hu and J Chen and BW Li, NANOTECHNOLOGY, 28, 225704 (2017). (DOI: 10.1088/1361-6528/aa6e49) abstract

Chain exchange kinetics between linear ABA-type triblock copolymer micelles, A Prhashanna and SB Chen, POLYMER, 118, 22-29 (2017). (DOI: 10.1016/j.polymer.2017.04.049) abstract

Mobility of dissociated mixed dislocations under an Escaig stress, N Burbery and R Das and G Ferguson, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 045001 (2017). (DOI: 10.1088/1361-651X/aa6468) abstract

Thermal activated rotation of graphene flake on graphene, F Peymanirad and SK Singh and H Ghorbanfekr-Kalashami and KS Novoselov and FM Peeters and M Neek-Amal, 2D MATERIALS, 4, 025015 (2017). (DOI: 10.1088/2053-1583/aa58a4) abstract

Empirical potential influence and effect of temperature on the mechanical properties of pristine and defective hexagonal boron nitride, S Thomas and KM Ajith and MC Valsakumar, MATERIALS RESEARCH EXPRESS, 4, 065005 (2017). (DOI: 10.1088/2053-1591/aa72bf) abstract

Size-dependent buckling analysis of different chirality SWCNT under combined axial and radial loading based on orthotropic model, YT Beni and F Mehralian and MK Zeverdejani, MATERIALS RESEARCH EXPRESS, 4, 065004 (2017). (DOI: 10.1088/2053-1591/aa7318) abstract

A molecular dynamics investigation into the adsorption behavior inside 001 kaolinite and 1014 calcite nano-scale channels: the case with confined hydrocarbon liquid, acid gases, and water, B Fazelabdolabadi and A Alizadeh-Mojarad, APPLIED NANOSCIENCE, 7, 155-165 (2017). (DOI: 10.1007/s13204-017-0563-1) abstract

Dynamic phase separation of confined driven particles, R Kusters and C Storm, EPL, 118, 58004 (2017). (DOI: 10.1209/0295-5075/118/58004) abstract

Addressing the discrepancy of finding the equilibrium melting point of silicon using molecular dynamics simulations, SZ Chavoshi and SZ Xu and S Goel, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 473, 20170084 (2017). (DOI: 10.1098/rspa.2017.0084) abstract

Lithiation-enhanced charge transfer and sliding strength at the silicon-graphene interface: A first-principles study, C Chang and XY Li and ZP Xu and HJ Gao, ACTA MECHANICA SOLIDA SINICA, 30, 254-262 (2017). (DOI: 10.1016/j.camss.2017.03.011) abstract

Molecular dynamics simulation of diffusion of nanoparticles in mucus, JL Wang and XH Shi, ACTA MECHANICA SOLIDA SINICA, 30, 241-247 (2017). (DOI: 10.1016/j.camss.2017.03.012) abstract

Interlayer shear of nanomaterials: Graphene-graphene, boron nitride- boron nitride and graphene-boron nitride, YF Li and WW Zhang and B Guo and D Datta, ACTA MECHANICA SOLIDA SINICA, 30, 234-240 (2017). (DOI: 10.1016/j.camss.2017.05.002) abstract

Buckyball sandwiches, R Mirzayev and K Mustonen and MRA Monazam and A Mittelberger and TJ Pennycook and C Mangler and T Susi and J Kotakoski and JC Meyer, SCIENCE ADVANCES, 3, e1700176 (2017). (DOI: 10.1126/sciadv.1700176) abstract

Molecular dynamics simulations on dissolutive wetting of Al-Ni alloy droplets on NiAl substrate, L Lin and S Hui and G Lu and SL Wang and XD Wang and DJ Lee, JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS, 75, 51-58 (2017). (DOI: 10.1016/j.jtice.2017.03.035) abstract

Atomistic calculations and materials informatics: A review, L Ward and C Wolverton, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 21, 167-176 (2017). (DOI: 10.1016/j.cossms.2016.07.002) abstract

Study on Preparation and MD Simulation of Nano Fe4N, KM Wang and HN Wu and CQ Wang and XQ Li, NANO, 12, 1750074 (2017). (DOI: 10.1142/S1793292017500746) abstract

Modeling of Bulk Kerogen Porosity: Methods for Control and Characterization, M Vasileiadis and LD Peristeras and KD Papavasileiou and IG Economou, ENERGY & FUELS, 31, 6004-6018 (2017). (DOI: 10.1021/acs.energyfuels.7b00626) abstract

A Prenecking Strategy Makes Stretched Membranes With Clamped Ends Wrinkle-Free, M Li and YJ Luo and HP Wu and K Zhu and YZ Niu and TF Zhao and J Xing and Z Kang, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 84, 061006 (2017). (DOI: 10.1115/1.4036416) abstract

Extremely high thermal conductivity anisotropy of double-walled carbon nanotubes, ZJ Ma and ZR Guo and HW Zhang and TC Chang, AIP ADVANCES, 7, 065104 (2017). (DOI: 10.1063/1.4985269) abstract

Large-scale molecular dynamics modeling of boron-doped amorphous SiCO ceramics, M Zhang and NB Liao and W Xue and P Yang, JOURNAL OF MOLECULAR MODELING, 23, 178 (2017). (DOI: 10.1007/s00894-017-3354-4) abstract

Reactive molecular dynamics simulations on the thermal decomposition of poly alpha-methyl styrene, S Hu and WG Sun and J Fu and LL Zhang and QC Fan and ZW Zhang and WD Wu and YJ Tang, JOURNAL OF MOLECULAR MODELING, 23, 179 (2017). (DOI: 10.1007/s00894-017-3342-8) abstract

Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes), NSV Barbosa and Y Zhang and ERA Lima and FW Tavares and EJ Maginn, JOURNAL OF MOLECULAR MODELING, 23, 194 (2017). (DOI: 10.1007/s00894-017-3355-3) abstract

Understanding the Ionic Conduction in Dielectric Polymers at High Electric Fields Using Molecular Dynamics Simulations, YH Huang and J Jambeck and M Unge, ACS MACRO LETTERS, 6, 571-574 (2017). (DOI: 10.1021/acsmacrolett.7b00054) abstract

Effect of electric fields on plasma catalytic hydrocarbon oxidation from atomistic simulations, EC Neyts and KM Bal, PLASMA PROCESSES AND POLYMERS, 14, e1600158 (2017). (DOI: 10.1002/ppap.201600158) abstract

Adsorption of gluconate and uranyl on C-S-H phases: Combination of wet chemistry experiments and molecular dynamics simulations for the binary systems, I Androniuk and C Landesman and P Henocq and AG Kalinichev, PHYSICS AND CHEMISTRY OF THE EARTH, 99, 194-203 (2017). (DOI: 10.1016/j.pce.2017.05.005) abstract

Implications of Occupational Disorder on Ion Mobility in Li4Ti5O12 Battery Materials, HH Heenen and C Scheurer and K Reuter, NANO LETTERS, 17, 3884-3888 (2017). (DOI: 10.1021/acs.nanolett.7b01400) abstract

Coarse-Grained Modeling of Polyethylene Melts: Effect on Dynamics, BL Peters and KM Salerno and A Agrawal and D Perahia and GS Grest, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 2890-2896 (2017). (DOI: 10.1021/acs.jctc.7b00241) abstract

Iterative Reconstruction of Memory Kernels, G Jung and M Hanke and F Schmid, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 2481-2488 (2017). (DOI: 10.1021/acs.jctc.7b00274) abstract

Real Cost of Speed: The Effect of a Time-Saving Multiple-Time-Stepping Algorithm on the Accuracy of Molecular Dynamics Simulations, S Reisser and D Poger and M Stroet and AE Mark, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 2367-2372 (2017). (DOI: 10.1021/acs.jctc.7b00178) abstract

Ordered quasi-two-dimensional structure of nanoparticles in semiflexible ring polymer brushes under compression, YF Hua and ZY Deng and YW Jiang and LX Zhang, FRONTIERS OF PHYSICS, 12, 128701 (2017). (DOI: 10.1007/s11467-017-0665-y) abstract

Oxygen vacancies effects in a-IGZO: Formation mechanisms, hysteresis, and negative bias stress effects, AD de Meux and A Bhoolokam and G Pourtois and J Genoe and P Heremans, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, 214, 1600889 (2017). (DOI: 10.1002/pssa.201600889) abstract

Structure and stability of defective silicene on Ag(001) and Ag(111) substrates: A computer experiment, AE Galashev and KA Ivanichkina and AS Vorob'ev and OR Rakhmanova, PHYSICS OF THE SOLID STATE, 59, 1242-1252 (2017). (DOI: 10.1134/S1063783417060087) abstract

Grain boundary traction signatures: Quantifying the asymmetrical dislocation emission processes under tension and compression, RZ Li and HB Chew, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 103, 142-154 (2017). (DOI: 10.1016/j.jmps.2017.03.009) abstract

A generalized approach for solution to image stresses of dislocations, X Pan and W Hu and CT Wu, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 103, 3-21 (2017). (DOI: 10.1016/j.jmps.2017.03.002) abstract

Lattice Instabilities and Phase Transformations in Fe from Atomistic Simulations, MGD Cuppari and RGA Veiga and H Goldenstein and JE Silva and CS Becquart, JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION, 38, 185-194 (2017). (DOI: 10.1007/s11669-017-0524-0) abstract

Molecular dynamics simulations on tensile behaviors of single-crystal bcc Fe nanowire: effects of strain rates and thermal environment, LL Li and M Han, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 123, 450 (2017). (DOI: 10.1007/s00339-017-1062-7) abstract

Structures and thermodynamics of water encapsulated by graphene, SP Jiao and CH Duan and ZP Xu, SCIENTIFIC REPORTS, 7, 2646 (2017). (DOI: 10.1038/s41598-017-02582-7) abstract

Roles of Surface Energy and Temperature in Heterogeneous Ice Nucleation, C Li and X Gao and ZG Li, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 11552-11559 (2017). (DOI: 10.1021/acs.jpcc.7b02848) abstract

Interfacial Structure and Evolution of the Water-Silica Gel System by Reactive Force-Field-Based Molecular Dynamics Simulations, JM Rimsza and JC Du, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 11534-11543 (2017). (DOI: 10.1021/acs.jpcc.7b02734) abstract

Spectral Analysis of the Heat Flow Across Crystalline and Amorphous Si- Water Interfaces, B Ramos-Alvarado and S Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 11380-11389 (2017). (DOI: 10.1021/acs.jpcc.7b01689) abstract

Atomistic Understanding of Zeolite Nanosheets for Water Desalination, SH Jamali and TJH Vlugt and LC Lin, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 11273-11280 (2017). (DOI: 10.1021/acs.jpcc.7b00214) abstract

Enhanced Mass Transfer in the Step Edge Induced Oxidation on Cu(100) Surface, Q Zhu and WA Saidi and JC Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 11251-11260 (2017). (DOI: 10.1021/acs.jpcc.6b13055) abstract

Study of Wetting Behavior of BMIM+/PF6- Ionic Liquid on TiO2 (110) Surface by Molecular Dynamics Simulation, S Malali and M Foroutan, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 11226-11233 (2017). (DOI: 10.1021/acs.jpcc.6b12065) abstract

Modified embedded-atom method interatomic potentials for Mg-Nd and Mg- Pb binary systems, KH Kim and BJ Lee, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 57, 55-61 (2017). (DOI: 10.1016/j.calphad.2017.03.003) abstract

On the origin and behavior of irradiation-induced c-component dislocation loops in magnesium, W Xu and Y Zhang and G Cheng and SN Mathaudhu and RO Scattergood and CC Koch and EJ Lavernia and YT Zhu, ACTA MATERIALIA, 131, 457-466 (2017). (DOI: 10.1016/j.actamat.2017.04.015) abstract

Size and rate dependent grain boundary motion mediated by disconnection nucleation, Y Deng and C Deng, ACTA MATERIALIA, 131, 400-409 (2017). (DOI: 10.1016/j.actamat.2017.04.018) abstract

Spherical nanoindentation, modeling and transmission electron microscopy evidence for ripplocations in Ti3SiC2, J Griggs and AC Lang and J Gruber and GJ Tucker and ML Taheri and MW Barsoum, ACTA MATERIALIA, 131, 141-155 (2017). (DOI: 10.1016/j.actamat.2017.03.055) abstract

The glass transition temperature of PMMA: A molecular dynamics study and comparison of various determination methods, M Mohammadi and H Fazli and M Karevan and J Davoodi, EUROPEAN POLYMER JOURNAL, 91, 121-133 (2017). (DOI: 10.1016/j.eurpolymj.2017.03.056) abstract

Interaction between water and acetic acid-sodium halide aerosol: A molecular dynamics study, C Zhang and YS Wang and HJ Wang, POWDER TECHNOLOGY, 314, 9-19 (2017). (DOI: 10.1016/j.powtec.2016.12.082) abstract

Experimental Investigation of Hydrocarbon Contamination at the Head- Disk Interface, YW Seo and A Ovcharenko and D Bilich and FE Talke, TRIBOLOGY LETTERS, 65, 54 (2017). (DOI: 10.1007/s11249-017-0835-7) abstract

Concurrently coupled solid shell-based adaptive multiscale method for fracture, PR Budarapu and J Reinoso and M Paggi, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 319, 338-365 (2017). (DOI: 10.1016/j.cma.2017.02.023) abstract

Application of advanced sampling and analysis methods to predict the structure of adsorbed protein on a material surface, TM Abramyan and DL Hyde-Volpe and SJ Stuart and RA Latour, BIOINTERPHASES, 12, 02D409 (2017). (DOI: 10.1116/1.4983274) abstract

Molecular dynamics simulations of aggregation of copper nanoparticles with different heating rates, QB Li and M Wang and YP Liang and LY Lin and T Fu and PT Wei and TF Peng, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 90, 137-142 (2017). (DOI: 10.1016/j.physe.2017.03.024) abstract

Molecular investigation of water adsorption on graphene and graphyne surfaces, S Bagheri and A Shameli and G Fakhrpour, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 90, 123-130 (2017). (DOI: 10.1016/j.physe.2017.03.016) abstract

Lattice thermal conductivity of delta-graphyne - A molecular dynamics study, JD Zhang and Y Cui and SW Wang, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 90, 116-122 (2017). (DOI: 10.1016/j.physe.2017.03.018) abstract

Influence of void density on dislocation mechanisms of void shrinkage in nickel single crystal based on molecular dynamics simulation, YQ Zhang and SY Jiang and XM Zhu and YN Zhao, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 90, 90-97 (2017). (DOI: 10.1016/j.physe.2017.03.014) abstract

Molecular dynamics simulations and photoluminescence annealed ZnO surfaces, TK Min and TL Yoon and CA Ling and S Mahmud and TL Lim and KG Saw, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 90, 28-36 (2017). (DOI: 10.1016/j.physe.2017.03.005) abstract

Empirical assessment of the critical time increment in explicit particulate discrete element method simulations, M Otsubo and C O'Sullivan and T Shire, COMPUTERS AND GEOTECHNICS, 86, 67-79 (2017). (DOI: 10.1016/j.compgeo.2016.12.022) abstract

Understanding the graphene-based electric double layer from dielectric perspective: A density functional study, K Ma and XW Wang and YF Cui and FH Lin and C Deng and HS Shi, CHEMICAL PHYSICS LETTERS, 677, 137-142 (2017). (DOI: 10.1016/j.cplett.2017.04.006) abstract

A resolved two-way coupled CFD/6-DOF approach for predicting embolus transport and the embolus-trapping efficiency of IVC filters, KI Aycock and RL Campbell and KB Manning and BA Craven, BIOMECHANICS AND MODELING IN MECHANOBIOLOGY, 16, 851-869 (2017). (DOI: 10.1007/s10237-016-0857-3) abstract

Simulation Study of Heterogeneous Nucleation at Grain Boundaries During the Austenite-Ferrite Phase Transformation: Comparing the Classical Model with the Multi-Phase Field Nudged Elastic Band Method, HJ Song and RP Shi and YZ Wang and JJ Hoyt, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 48A, 2730-2738 (2017). (DOI: 10.1007/s11661-016-3711-4) abstract

Correspondence between the rigid amorphous fraction and nanoconfinement effects on glass formation, J Lee and JH Mangalara and DS Simmons, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 907-918 (2017). (DOI: 10.1002/polb.24324) abstract

Enhancement of boiling heat transfer of thin water film on an electrified solid surface, BB Wang and XD Wang and TH Wang and G Lu and WM Yan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 109, 410-416 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.02.029) abstract

Molecular dynamics simulation of microstructure evolution and heat dissipation of nanoscale friction, K Chen and LB Wang and YT Chen and QW Wang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 109, 293-301 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.01.105) abstract

Molecular Dynamics Simulations of Adsorption of Polymer Chains on the Surface of BmNn Graphyne-Like Monolayers, S Rouhi and A Atfi, BRAZILIAN JOURNAL OF PHYSICS, 47, 239-267 (2017). (DOI: 10.1007/s13538-017-0491-2) abstract

Molecular mechanism for liquid-liquid extraction: Two-film theory revisited, YX Hu and ZP Liu and XG Yuan and XR Zhang, AICHE JOURNAL, 63, 2464-2470 (2017). (DOI: 10.1002/aic.15636) abstract

The critical strain - A crossover from stochastic activation to percolation of flow units during stress relaxation in metallic glass, YC Wu and B Wang and YC Hu and Z Lu and YZ Li and BS Shang and WH Wang and HY Bai and PF Guan, SCRIPTA MATERIALIA, 134, 75-79 (2017). (DOI: 10.1016/j.scriptamat.2017.02.048) abstract

Atomistic modeling study of a strain-free stress driven grain boundary migration mechanism, L Wan and A Ishii and JP Du and WZ Han and QS Mei and S Ogata, SCRIPTA MATERIALIA, 134, 52-56 (2017). (DOI: 10.1016/j.scriptamat.2017.02.041) abstract

A coarse-grained model for the mechanical behavior of graphene oxide, ZX Meng and RA Soler-Crespo and WJ Xia and W Gao and L Ruiz and HD Espinosa and S Keten, CARBON, 117, 476-487 (2017). (DOI: 10.1016/j.carbon.2017.02.061) abstract

Interfacial thermal conductance in graphene/black phosphorus heterogeneous structures, Y Chen and YY Zhang and K Cai and JW Jiang and JC Zheng and JH Zhao and N Wei, CARBON, 117, 399-410 (2017). (DOI: 10.1016/j.carbon.2017.03.011) abstract

Grain size-dependent thermal conductivity of polycrystalline twisted bilayer graphene, TB Limbu and KR Hahn and F Mendoza and S Sahoo and JJ Razink and RS Katiyar and BR Weiner and G Morell, CARBON, 117, 367-375 (2017). (DOI: 10.1016/j.carbon.2017.02.066) abstract

Hydrogen-plasma patterning of multilayer graphene: Mechanisms and modeling, A Harpale and HB Chew, CARBON, 117, 82-91 (2017). (DOI: 10.1016/j.carbon.2017.02.062) abstract

Atomistically derived cohesive behavior of interphases in carbon fiber reinforced CNT nanocomposites, N Subramanian and A Rai and A Chattopadhyay, CARBON, 117, 55-64 (2017). (DOI: 10.1016/j.carbon.2017.02.068) abstract

A mechanism for the sphere/tube shape transition of nanoparticles with an imogolite local structure (imogolite and allophane), A Thill and P Picot and L Belloni, APPLIED CLAY SCIENCE, 141, 308-315 (2017). (DOI: 10.1016/j.clay.2017.03.011) abstract

Nonlocal strain gradient theory calibration using molecular dynamics simulation based on small scale vibration of nanotubes, F Mehralian and YT Beni and MK Zeverdejani, PHYSICA B-CONDENSED MATTER, 514, 61-69 (2017). (DOI: 10.1016/j.physb.2017.03.030) abstract

Dimeric anthracene-based mechanophore for damage precursor detection in epoxy-based thermoset polymer matrix: Characterization and atomistic modeling, B Koo and E Nofen and A Chattopadhyay and L Dai, COMPUTATIONAL MATERIALS SCIENCE, 133, 167-174 (2017). (DOI: 10.1016/j.commatsci.2017.03.002) abstract

Using graphene to simplify the adsorption of methane on shale in MD simulations, K Lin and QZ Yuan and YP Zhao, COMPUTATIONAL MATERIALS SCIENCE, 133, 99-107 (2017). (DOI: 10.1016/j.commatsci.2017.03.010) abstract

Molecular dynamics analysis of the effect of surface flaws of diamond tools on tool wear in nanometric cutting, KY Fung and CY Tang and CF Cheung, COMPUTATIONAL MATERIALS SCIENCE, 133, 60-70 (2017). (DOI: 10.1016/j.commatsci.2017.03.006) abstract

Evolution of internal strain in austenite phase during thermally induced martensitic phase transformation in NiTi shape memory alloys, S Gur and VR Manga and S Bringuier and K Muralidharan and GN Frantziskonis, COMPUTATIONAL MATERIALS SCIENCE, 133, 52-59 (2017). (DOI: 10.1016/j.commatsci.2017.03.012) abstract

Atomistic modeling of dislocation interactions with twin boundaries in Ti, MS Hooshmand and MJ Mills and M Ghazisaeidi, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25 (2017). (DOI: 10.1088/1361-651X/aa6323) abstract

Length scale effects and multiscale modeling of thermally induced phase transformation kinetics in NiTi SMA, GN Frantziskonis and S Gur, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 045002 (2017). (DOI: 10.1088/1361-651X/aa6662) abstract

Molecular dynamics investigation of oxide ion transport in Sr-doped LaMnO3, O Tripathy and PP Kumar, JOURNAL OF MATERIALS SCIENCE, 52, 6542-6553 (2017). (DOI: 10.1007/s10853-017-0889-9) abstract

Micromechanism of oxygen transport during initial stage oxidation in Si(100) surface: A ReaxFF molecular dynamics simulation study, Y Sun and YL Liu and XF Chen and Z Zhai and F Xu and YJ Liu, APPLIED SURFACE SCIENCE, 406, 178-185 (2017). (DOI: 10.1016/j.apsusc.2017.01.302) abstract

Fracture of monolayer boronitrene and its interface with graphene, MQ Le and Y Umeno, INTERNATIONAL JOURNAL OF FRACTURE, 205, 151-168 (2017). (DOI: 10.1007/s10704-017-0188-0) abstract

The normal-auxeticity mechanical phase transition in graphene, BH Deng and J Hou and HX Zhu and S Liu and E Liu and YF Shi and Q Peng, 2D MATERIALS, 4, 021020 (2017). (DOI: 10.1088/2053-1583/aa61e5) abstract

Heterogeneous colloidal particles immersed in a liquid crystal, S Changizrezaei and C Denniston, PHYSICAL REVIEW E, 95, 052703 (2017). (DOI: 10.1103/PhysRevE.95.052703) abstract

Molecular-Scale Design of Hydrocarbon Surfactant Self-Assembly in Supercritical CO2, MH Wang and TM Fang and P Wang and YG Yan and J Zhang and B Liu and XL Sun, LANGMUIR, 33, 5291-5297 (2017). (DOI: 10.1021/acs.langmuir.7b01176) abstract

Irradiation- vs. vitrification-induced disordering: The case of alpha- quartz and glassy silica, NMA Krishnan and B Wang and Y Le Pape and G Sant and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 146, 204502 (2017). (DOI: 10.1063/1.4982944) abstract

A coarse-grain molecular dynamics study of oil-water interfaces in the presence of silica nanoparticles and nonionic surfactants, P Katiyar and JK Singh, JOURNAL OF CHEMICAL PHYSICS, 146, 204702 (2017). (DOI: 10.1063/1.4984073) abstract

Large-scale atomistic calculations of clusters in intense x-ray pulses, PJ Ho and C Knight, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 50, 104003 (2017). (DOI: 10.1088/1361-6455/aa69e6) abstract

Self-assembled core-polyethylene glycol-lipid shell nanoparticles demonstrate high stability in shear flow, ZQ Shen and HL Ye and M Kroger and Y Li, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 13294-13306 (2017). (DOI: 10.1039/c7cp01530e) abstract

Fracture mechanisms in multilayer phosphorene assemblies: from brittle to ductile, N Liu and JW Hong and XW Zeng and R Pidaparti and XQ Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 13083-13092 (2017). (DOI: 10.1039/c7cp01033h) abstract

Breakdown of the Stokes-Einstein water transport through narrow hydrophobic nanotubes, MH Kohler and JR Bordin and LB da Silva and MC Barbosa, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 12921-12927 (2017). (DOI: 10.1039/c7cp02058a) abstract

Disorder-induced transition from grain boundary to bulk dominated ionic diffusion in pyrochlores, R Perriot and PP Dholabhai and BP Uberuaga, NANOSCALE, 9, 6826-6836 (2017). (DOI: 10.1039/c7nr01373f) abstract

Electron tomography analysis of 3D interfacial nanostructures appearing in annealed Si rich SiC films, L Xie and K Jarolimek and V Kocevski and J Rusz and M Zeman and RACMM van Swaaij and K Leifer, NANOSCALE, 9, 6703-6710 (2017). (DOI: 10.1039/c7nr00799j) abstract

Directional transport of colloids inside a bath of self-propelling walkers, H Merlitz and CX Wu and JU Sommer, SOFT MATTER, 13, 3726-3733 (2017). (DOI: 10.1039/c7sm00613f) abstract

Effects of torsion on the thermal conductivity of multi-layer graphene, C Si and G Lu and BY Cao and XD Wang and Z Fan and ZH Feng, JOURNAL OF APPLIED PHYSICS, 121, 205102 (2017). (DOI: 10.1063/1.4983812) abstract

Dynamical heterogeneity in a vapor-deposited polymer glass, WG Zhang and JF Douglas and FW Starr, JOURNAL OF CHEMICAL PHYSICS, 146, 203310 (2017). (DOI: 10.1063/1.4976542) abstract

Side-group size effects on interfaces and glass formation in supported polymer thin films, WJ Xia and J Song and DD Hsu and S Keten, JOURNAL OF CHEMICAL PHYSICS, 146, 203311 (2017). (DOI: 10.1063/1.4976702) abstract

Molecular dynamics simulation of the capillary leveling of viscoelastic polymer films, I Tanis and H Meyer and T Salez and E Raphael and AC Maggs and J Baschnagel, JOURNAL OF CHEMICAL PHYSICS, 146, 203327 (2017). (DOI: 10.1063/1.4978938) abstract

The glass transition temperature of thin films: A molecular dynamics study for a bead-spring model, CS Stevenson and JG Curro and JD McCoy, JOURNAL OF CHEMICAL PHYSICS, 146, 203322 (2017). (DOI: 10.1063/1.4977521) abstract

Resolving dispersion and induction components for polarisable molecular simulations of ionic liquids, AAH Padua, JOURNAL OF CHEMICAL PHYSICS, 146, 204501 (2017). (DOI: 10.1063/1.4983687) abstract

The relationship between dynamic and pseudo-thermodynamic measures of the glass transition temperature in nanostructured materials, JH Mangalara and ME Mackura and MD Marvin and DS Simmons, JOURNAL OF CHEMICAL PHYSICS, 146, 203316 (2017). (DOI: 10.1063/1.4977520) abstract

Significance tests on the output power of a thermally driven rotary nanomotor, LK Yang and K Cai and J Shi and QH Qin, NANOTECHNOLOGY, 28, 215705 (2017). (DOI: 10.1088/1361-6528/aa6961) abstract

Abnormal nonlocal scale effect on static bending of single-layer MoS2, ML Li and HL Huang and LP Tu and WD Wang and PF Li and Y Lu, NANOTECHNOLOGY, 28, 215706 (2017). (DOI: 10.1088/1361-6528/aa68da) abstract

Twist-Bend Coupling and the Torsional Response of Double-Stranded DNA, SK Nomidis and F Kriegel and W Vanderlinden and J Lipfert and E Carlon, PHYSICAL REVIEW LETTERS, 118, 217801 (2017). (DOI: 10.1103/PhysRevLett.118.217801) abstract

Role of the Intercrystalline Tie Chains Network in the Mechanical Response of Semicrystalline Polymers, S Jabbari-Farouji and O Lame and M Perez and J Rottler and JL Barrat, PHYSICAL REVIEW LETTERS, 118, 217802 (2017). (DOI: 10.1103/PhysRevLett.118.217802) abstract

Effect of axial electric field on the Rayleigh instability at small length scales, DK Bhuptani and SP Sathian, PHYSICAL REVIEW E, 95, 053115 (2017). (DOI: 10.1103/PhysRevE.95.053115) abstract

Glassy Spin Dynamics in Geometrically Frustrated Buckled Colloidal Crystals, D Zhou and F Wang and B Li and XJ Lou and YL Han, PHYSICAL REVIEW X, 7, 021030 (2017). (DOI: 10.1103/PhysRevX.7.021030) abstract

Structural Investigations on Lithium-Doped Protic and Aprotic Ionic Liquids, P Ray and T Vogl and A Balducci and B Kirchner, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 5279-5292 (2017). (DOI: 10.1021/acs.jpcb.7b02636) abstract

High Toughness in Ultralow Density Graphene Oxide Foam, PS Owuor and CF Woellner and T Li and S Vinod and S Ozden and S Kosolwattana and S Bhowmick and LX Duy and RV Salvatierra and BQ Wei and SAS Asif and JM Tour and R Vajtai and J Lou and DS Galvao and CS Tiwary and PM Ajayan, ADVANCED MATERIALS INTERFACES, 4, 1700030 (2017). (DOI: 10.1002/admi.201700030) abstract

Thermal resistance between amorphous silica nanoparticles, FH Meng and M Elsahati and J Liu and RF Richards, JOURNAL OF APPLIED PHYSICS, 121, 194302 (2017). (DOI: 10.1063/1.4983753) abstract

Molecular dynamics studies of defect formation during heteroepitaxial growth of InGaN alloys on (0001) GaN surfaces, J Gruber and XW Zhou and RE Jones and SR Lee and GJ Tucker, JOURNAL OF APPLIED PHYSICS, 121, 195301 (2017). (DOI: 10.1063/1.4983066) abstract

Can the tricyanomethanide anion improve CO2 absorption by acetate-based ionic liquids?, LF Lepre and J Szala-Bilnik and L Pison and M Traikia and AAH Padua and RA Ando and MFC Gomes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 12431-12440 (2017). (DOI: 10.1039/c7cp01559c) abstract

The effect of pressure on the crystallization of rapidly supercooled zirconium melts, HT Zhang and YF Mo and ZA Tian and RS Liu and LL Zhou and ZY Hou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 12310-12320 (2017). (DOI: 10.1039/c7cp00865a) abstract

Oscillatory rheology of dense, athermal suspensions of nearly hard spheres below the jamming point, C Ness and ZY Xing and E Eiser, SOFT MATTER, 13, 3664-3674 (2017). (DOI: 10.1039/c7sm00039a) abstract

Site accessibility tailors DNA cleavage by restriction enzymes in DNA confined monolayers, C Rotella and G Doni and A Bosco and M Castronovo and A De Vita and L Casalis and GM Pavan and P Parisse, NANOSCALE, 9, 6399-6405 (2017). (DOI: 10.1039/c7nr00966f) abstract

Capping the calix: how toluene completes cesium(I) coordination with calix4 pyrrole, RJ Ellis and B Reinhart and NJ Williams and BA Moyer and VS Bryantsev, CHEMICAL COMMUNICATIONS, 53, 5610-5613 (2017). (DOI: 10.1039/c7cc02347b) abstract

Thermodynamic consistency in the structure-based integral equation coarse-grained method, M Dinpajooh and MG Guenza, POLYMER, 117, 282-286 (2017). (DOI: 10.1016/j.polymer.2017.04.025) abstract

Solute Rotation in Ionic Liquids: Size, Shape, and Electrostatic Effects, CA Rumble and C Uitvlugt and B Conway and M Maroncelli, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 5094-5109 (2017). (DOI: 10.1021/acs.jpcb.7b01704) abstract

Phonon Thermal Properties of Transition-Metal Dichalcogenides MoS2 and MoSe2 Heterostructure, JC Zhang and Y Hong and XY Wang and YN Yue and DM Xie and J Jiang and YH Xiong and PS Li, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 10336-10344 (2017). (DOI: 10.1021/acs.jpcc.7b02547) abstract

Spectral Contributions to the Thermal Conductivity of C-60 and the Fullerene Derivative PCBM, A Giri and PE Hopkins, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 2153-2157 (2017). (DOI: 10.1021/acs.jpclett.7b00609) abstract

Accurate Neural Network Description of Surface Phonons in Reactive Gas- Surface Dynamics: N-2 + Ru(0001), K Shakouri and J Behler and J Meyer and GJ Kroes, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 2131-2136 (2017). (DOI: 10.1021/acs.jpclett.7b00784) abstract

An atomic-scale modeling and experimental study of < c plus a > dislocations in Mg, A Kumar and BM Morrow and RJ McCabe and IJ Beyerlein, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 695, 270-278 (2017). (DOI: 10.1016/j.msea.2017.04.027) abstract

Adhesion properties of Cu(111)/alpha-quartz (0001) interfaces: A molecular dynamics study, WS Yu and LP Wu and SP Shen, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 695, 239-248 (2017). (DOI: 10.1016/j.msea.2017.04.019) abstract

Chemisorption of hydrogen on graphene: insights from atomistic simulations, JJ Zhang and YD Yan and WJ Zong and AW Li and Z Qiao and T Sun, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 195001 (2017). (DOI: 10.1088/1361-648X/aa691a) abstract

Stratification and Size Segregation of Ternary and Polydisperse Colloidal Suspensions during Drying, A Fortini and RP Sear, LANGMUIR, 33, 4796-4805 (2017). (DOI: 10.1021/acs.langmuir.7b00946) abstract

On the hydration and conformation of cocaine in solution, RJ Gillams and CD Lorenz and SE McLain, CHEMICAL PHYSICS LETTERS, 676, 58-64 (2017). (DOI: 10.1016/j.cplett.2017.03.040) abstract

Atomistic study of nucleation and migration of the basal/prismatic interfaces in Mg single crystals, Q Zu and XZ Tang and SA Xu and YF Guo, ACTA MATERIALIA, 130, 310-318 (2017). (DOI: 10.1016/j.actamat.2017.03.035) abstract

Molecular dynamics investigation of the elastic and fracture properties of the R-graphyne under uniaxial tension, S Rouhi, PHYSICA B-CONDENSED MATTER, 513, 29-39 (2017). (DOI: 10.1016/j.physb.2017.02.023) abstract

Room evacuation through two contiguous exits, IM Sticco and GA Frank and S Cerrotta and CO Dorso, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 474, 172-185 (2017). (DOI: 10.1016/j.physa.2017.01.079) abstract

Molecular dynamics study of the effect of substrate temperature and Ar ion assisted deposition on the deposition of amorphous TiO2 films, X Chen and J Zhang and YQ Zhao, APPLIED SURFACE SCIENCE, 404, 409-417 (2017). (DOI: 10.1016/j.apsusc.2017.01.275) abstract

Electro-osmosis at surfactant-laden liquid-gas interfaces: beyond standard models, AB De Lima and L Joly, SOFT MATTER, 13, 3341-3351 (2017). (DOI: 10.1039/c7sm00358g) abstract

Thickness-dependence of block copolymer coarsening kinetics, CT Black and C Forrey and KG Yager, SOFT MATTER, 13, 3275-3283 (2017). (DOI: 10.1039/c7sm00212b) abstract

Understanding gas adsorption in MOF-5/graphene oxide composite materials, LC Lin and D Paik and J Kim, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 11639-11644 (2017). (DOI: 10.1039/c7cp00066a) abstract

Carbon nanotubes kirigami mechanical metamaterials, YS Zhao and C Wang and JY Wu and C Sui and SY Zhao and ZS Zhang and X He, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 11032-11042 (2017). (DOI: 10.1039/c7cp00312a) abstract

Suppression of homogeneous crystal nucleation of the NiAl intermetallic by a composition gradient: A molecular dynamics study, P Yi and ML Falk and TP Weihs, JOURNAL OF CHEMICAL PHYSICS, 146, 184501 (2017). (DOI: 10.1063/1.4982821) abstract

Probabilistic inverse design for self-assembling materials, RB Jadrich and BA Lindquist and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 146, 184103 (2017). (DOI: 10.1063/1.4981796) abstract

Multiscale modeling of electroosmotic flow: Effects of discrete ion, enhanced viscosity, and surface friction, R Bhadauria and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 146, 184106 (2017). (DOI: 10.1063/1.4982731) abstract

Diffusion and aggregation process of oxygen embedded around an amorphous/crystal interface of Si(001) studied by molecular dynamics simulation, Y Hoshino, JOURNAL OF APPLIED PHYSICS, 121, 185302 (2017). (DOI: 10.1063/1.4983019) abstract

Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension, ER Remesal and JA Suarez and AM Marquez and JF Sanz and C Rincon and J Guitian, THEORETICAL CHEMISTRY ACCOUNTS, 136, 66 (2017). (DOI: 10.1007/s00214-017-2096-9) abstract

Molecular Structuring and Percolation Transition in Hydrated Sulfonated Poly(ether ether ketone) Membranes, M Tripathy and PBS Kumar and AP Deshpande, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 4873-4884 (2017). (DOI: 10.1021/acs.jpcb.7b01045) abstract

Self-Assembly of a Jammed Black Phosphorus Nanoribbon on a Fixed Carbon Nanotube, K Cai and LN Liu and J Shi and QH Qin, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 10174-10181 (2017). (DOI: 10.1021/acs.jpcc.7b02279) abstract

Roughness-Induced Chemical Heterogeneity Leads to Large Hydrophobicity in Wetting-Translucent Nanostructures, JE Andrews and YB Wang and S Sinha and PW Chung and S Das, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 10010-10017 (2017). (DOI: 10.1021/acs.jpcc.7b02222) abstract

Molecular-Level Insights into the Stability of Aqueous Graphene Oxide Dispersions, P Bansal and AS Panwar and D Bahadur, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 9847-9859 (2017). (DOI: 10.1021/acs.jpcc.7b00464) abstract

Modeling and in Situ Probing of Surface Reactions in Atomic Layer Deposition, YX Zheng and S Hong and G Psofogiannakis and GB Rayner and S Datta and ACT van Duin and R Engel-Herbert, ACS APPLIED MATERIALS & INTERFACES, 9, 15848-15856 (2017). (DOI: 10.1021/acsami.7b01618) abstract

General scaling relations for locomotion in granular media, J Slonaker and DC Motley and Q Zhang and S Townsend and C Senatore and K Iagnemma and K Kamrin, PHYSICAL REVIEW E, 95, 052901 (2017). (DOI: 10.1103/PhysRevE.95.052901) abstract

Molecular dynamics simulations of the lattice thermal conductivity of thermoelectric material CuInTe2, J Wei and HJ Liu and L Cheng and J Zhang and PH Jiang and JH Liang and DD Fan and J Shi, PHYSICS LETTERS A, 381, 1611-1614 (2017). (DOI: 10.1016/j.physleta.2017.03.011) abstract

Evaluation of high field and/or local heating based material degradation of nanoscale metal emitter tips: a molecular dynamics analysis, Z Zhang and M Giesselmann and J Mankowski and J Dickens and A Neuber and RP Joshi, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 185202 (2017). (DOI: 10.1088/1361-6463/aa6497) abstract

Nanoscale mechanisms of CNT growth and etching in plasma environment, U Khalilov and A Bogaerts and S Hussain and E Kovacevic and P Brault and C Boulmer-Leborgne and EC Neyts, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 184001 (2017). (DOI: 10.1088/1361-6463/aa6733) abstract

Native surface oxide turns alloyed silicon membranes into nanophononic metamaterials with ultralow thermal conductivity, SY Xiong and D Selli and S Neogi and D Donadio, PHYSICAL REVIEW B, 95, 180301 (2017). (DOI: 10.1103/PhysRevB.95.180301) abstract

Spectral analysis of nonequilibrium molecular dynamics: Spectral phonon temperature and local nonequilibrium in thin films and across interfaces, TL Feng and WJ Yao and ZY Wang and JJ Shi and C Li and BY Cao and XL Ruan, PHYSICAL REVIEW B, 95, 195202 (2017). (DOI: 10.1103/PhysRevB.95.195202) abstract

Numerical evidence for thermally induced monopoles, P Wirnsberger and D Fijan and RA Lightwood and A Saric and C Dellago and D Frenkel, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, 4911-4914 (2017). (DOI: 10.1073/pnas.1621494114) abstract

Understanding the maximum dynamical heterogeneity during the unfreezing process in metallic glasses, B Wang and LJ Wang and WH Wang and HY Bai and XQ Gao and MX Pan and PF Guan, JOURNAL OF APPLIED PHYSICS, 121, 175106 (2017). (DOI: 10.1063/1.4982914) abstract

Buckling behaviour of composites with double walled nanotubes from carbon and phosphorus, K Cai and J Wan and LK Yang and N Wei and J Shi and QH Qin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 10922-10930 (2017). (DOI: 10.1039/c7cp01274h) abstract

Multiscale mechanics of the lateral pressure effect on enhancing the load transfer between polymer coated CNTs, F Yazdandoost and R Mirzaeifar and Z Qin and MJ Buehler, NANOSCALE, 9, 5565-5576 (2017). (DOI: 10.1039/c7nr00312a) abstract

Thiolated gold nanoparticle solvation in near-critical fluids: The role of density, temperature, and topology, HOS Yadav and C Chakravarty, JOURNAL OF CHEMICAL PHYSICS, 146, 174902 (2017). (DOI: 10.1063/1.4982755) abstract

Size-dependent plastic deformation of twinned nanopillars in body- centered cubic tungsten, SZ Xu and JK Startt and TG Payne and CS Deo and DL McDowell, JOURNAL OF APPLIED PHYSICS, 121, 175101 (2017). (DOI: 10.1063/1.4982754) abstract

Change of organobentonite interlayer microstructure induced by sorption of aromatic and petroleum hydrocarbons-A combined study of laboratory characterization and molecular dynamics simulations, M Ghavami and Q Zhao and S Javadi and JSD Jangam and JB Jasinski and N Saraei, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 520, 324-334 (2017). (DOI: 10.1016/j.colsurfa.2017.01.038) abstract

Effects of precursor topology on polymer networks simulated with molecular dynamics, SM Zhang and L Xi, POLYMER, 116, 143-152 (2017). (DOI: 10.1016/j.polymer.2017.03.048) abstract

Coarse graining atomistic simulations of plastically deforming amorphous solids, AR Hinkle and CH Rycroft and MD Shields and ML Falk, PHYSICAL REVIEW E, 95, 053001 (2017). (DOI: 10.1103/PhysRevE.95.053001) abstract

Winding a nanotube from black phosphorus nanoribbon onto a CNT at low temperature: A molecular dynamics study, K Cai and LN Liu and J Shi and QH Qin, MATERIALS & DESIGN, 121, 406-413 (2017). (DOI: 10.1016/j.matdes.2017.02.084) abstract

Mechanical Properties of Penta-Graphene Nanotubes, MW Chen and HF Zhan and YB Zhu and HA Wu and YT Gu, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 9642-9647 (2017). (DOI: 10.1021/acs.jpcc.7b02753) abstract

Stern Layer Structure and Energetics at Mica-Water Interfaces, IC Bourg and SS Lee and P Fenter and C Tournassat, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 9402-9412 (2017). (DOI: 10.1021/acs.jpcc.7b01828) abstract

Equilibration of Micelle-Polyelectrolyte Complexes: Mechanistic Differences between Static and Annealed Charge Distributions, JE Laaser and M McGovern and YM Jiang and E Lohmann and TM Reineke and DC Morse and KD Dorfman and TP Lodge, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 4631-4641 (2017). (DOI: 10.1021/acs.jpcb.7b01953) abstract

Thermal Conductance in Cross-linked Polymers: Effects of Non Bonding Interactions, V Rashidi and EJ Coyle and K Sebeck and J Kieffer and KP Pipe, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 4600-4609 (2017). (DOI: 10.1021/acs.jpcb.7b01377) abstract

Is Carbene Formation Necessary for Dissolving Cellulose in Ionic Liquids?, S Gehrke and K Schmitz and O Holloczki, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 4521-4529 (2017). (DOI: 10.1021/acs.jpcb.7b00631) abstract

Dual-phase nanostructuring as a route to high-strength magnesium alloys, G Wu and KC Chan and LL Zhu and LG Sun and J Lu, NATURE, 545, 80-+ (2017). (DOI: 10.1038/nature21691) abstract

Inferring the physical properties of yeast chromatin through Bayesian analysis of whole nucleus simulations, JM Arbona and S Herbert and E Fabre and C Zimmer, GENOME BIOLOGY, 18, 81 (2017). (DOI: 10.1186/s13059-017-1199-x) abstract

Ion-specific ice recrystallization provides a facile approach for the fabrication of porous materials, SW Wu and CQ Zhu and ZY He and H Xue and QR Fan and YL Song and JS Francisco and XC Zeng and JJ Wang, NATURE COMMUNICATIONS, 8, 15154 (2017). (DOI: 10.1038/ncomms15154) abstract

Insights into the structure and dynamics at the hexadecane droplet- water interface in the presence of 1-alkanols as emulsifiers: Molecular dynamics studies, S Palchowdhury and BL Bhargava, JOURNAL OF MOLECULAR LIQUIDS, 234, 249-259 (2017). (DOI: 10.1016/j.molliq.2017.03.082) abstract

Irradiation-induced topological transition in SiO2: Structural signature of networks' rigidity, B Wang and NMA Krishnan and YT Yu and MY Wang and Y Le Pape and G Sant and M Bauchy, JOURNAL OF NON- CRYSTALLINE SOLIDS, 463, 25-30 (2017). (DOI: 10.1016/j.jnoncrysol.2017.02.017) abstract

The Vibration of a Linear Carbon Chain in Carbon Nanotubes, DQ Ding and Y Zhao and SH Dong and PS Yu and LQ Wang and JH Zhao, MATERIALS, 10, 478 (2017). (DOI: 10.3390/ma10050478) abstract

Optimal Faujasite structures for post combustion CO2 capture and separation in different swing adsorption processes, H Prats and D Bahamon and G Alonso and X Gimenez and P Gamallo and R Sayos, JOURNAL OF CO2 UTILIZATION, 19, 100-111 (2017). (DOI: 10.1016/j.jcou.2017.03.007) abstract

Fluctuation microscopy analysis of amorphous silicon models, JM Gibson and MMJ Treacy, ULTRAMICROSCOPY, 176, 74-79 (2017). (DOI: 10.1016/j.ultramic.2017.01.013) abstract

Ion Hopping and Constrained Li Diffusion Pathways in the Superionic State of Antifluorite Li2O, A Annamareddy and J Eapen, ENTROPY, 19, UNSP 227 (2017). (DOI: 10.3390/e19050227) abstract

Swelling and Tensile Properties of Tetra-Polyethylene glycol via Coarse-Grained Molecular Models, E Wang and F Escobedo, MACROMOLECULAR THEORY AND SIMULATIONS, 26, 1600098 (2017). (DOI: 10.1002/mats.201600098) abstract

Na-Montmorillonite Edge Structure and Surface Complexes: An Atomistic Perspective, AG Newton and JY Lee and KD Kwon, MINERALS, 7, 78 (2017). (DOI: 10.3390/min7050078) abstract

Anharmonic Properties of Aluminum from Direct Free Energy Interpolation Method, ZG Zhao and JS Sun and XL Zhang and HF Yang and ZL Liu, COMMUNICATIONS IN THEORETICAL PHYSICS, 67, 590-594 (2017). (DOI: 10.1088/0253-6102/67/5/590) abstract

Configuration Guidance Framework for Molecular Dynamics Simulations in Virtualized Clusters, J Han and C Kim and J Huh and GJ Jang and YR Choi, IEEE TRANSACTIONS ON SERVICES COMPUTING, 10, 366-380 (2017). (DOI: 10.1109/TSC.2015.2477835) abstract

Molecular dynamic simulation study of plasma etching L1(0) FePt media in embedded mask patterning (EMP) process, JX Zhu and P Quarterman and JP Wang, AIP ADVANCES, 7, 056507 (2017). (DOI: 10.1063/1.4977223) abstract

Chemical Interaction-Guided, Metal-Free Growth of Large-Area Hexagonal Boron Nitride on Silicon-Based Substrates, S Behura and P Nguyen and R Debbarma and SW Che and MR Seacrist and V Berry, ACS NANO, 11, 4985-4994 (2017). (DOI: 10.1021/acsnano.7b01666) abstract

Reliability of Single Crystal Silver Nanowire-Based Systems: Stress Assisted Instabilities, R Ramachandramoorthy and YM Wang and A Aghaei and G Richter and W Cai and HD Espinosa, ACS NANO, 11, 4768-4776 (2017). (DOI: 10.1021/acsnano.7b01075) abstract

Graphene Strained by Defects, JT Robinson and MK Zalalutdinov and CD Cress and JC Culbertson and AL Friedman and A Merrill and BJ Landi, ACS NANO, 11, 4745-4752 (2017). (DOI: 10.1021/acsnano.7b00923) abstract

Influence of Nanostructure on the Exciton Dynamics of Multichromophore Donor-Acceptor Block Copolymers, JL Xia and E Busby and SN Sanders and C Tung and A Cacciuto and MY Sfeir and LM Campos, ACS NANO, 11, 4593-4598 (2017). (DOI: 10.1021/acsnano.7b00056) abstract

Many-body dissipative particle dynamics modeling of fluid flow in fine- grained nanoporous shales, YD Xia and J Goral and H Huang and I Miskovic and P Meakin and M Deo, PHYSICS OF FLUIDS, 29, 056601 (2017). (DOI: 10.1063/1.4981136) abstract

The neutrino opacity of neutron rich matter, PN Alcain and CO Dorso, NUCLEAR PHYSICS A, 961, 183-199 (2017). (DOI: 10.1016/j.nuclphysa.2017.02.011) abstract

First-principles molecular dynamics modeling of UCl3 in LiCl-KCl eutectic, J Song and SP Shi and XJ Li and LM Yan, JOURNAL OF MOLECULAR LIQUIDS, 234, 279-286 (2017). (DOI: 10.1016/j.molliq.2017.03.099) abstract

Pressure compression of CdSe nanoparticles into luminescent nanowires, BS Li and KF Bian and XW Zhou and P Lu and S Liu and I Brener and M Sinclair and T Luk and H Schunk and L Alarid and PG Clem and ZW Wang and HY Fan, SCIENCE ADVANCES, 3, e1602916 (2017). (DOI: 10.1126/sciadv.1602916) abstract

Efficient Second-Harmonic Generation in Nanocrystalline Silicon Nanoparticles, SV Makarov and MI Petrov and U Zywietz and V Milichko and D Zuev and N Lopanitsyna and A Kuksin and I Mukhin and G Zograf and E Ubyivovk and DA Smirnova and S Starikov and BN Chichkov and YS Kivshar, NANO LETTERS, 17, 3047-3053 (2017). (DOI: 10.1021/acs.nanolett.7b00392) abstract

Mechanical properties of single-walled carbon nanotubes: a comprehensive molecular dynamics study, H Yazdani and K Hatami and M Eftekhari, MATERIALS RESEARCH EXPRESS, 4, 055015 (2017). (DOI: 10.1088/2053-1591/aa7003) abstract

Primary Ion-Irradiation Damage of BCC-Iron Surfaces, AV Korchuganov and KP Zolnikov and DS Kryzhevich and SG Psakhie, RUSSIAN PHYSICS JOURNAL, 60, 170-174 (2017). (DOI: 10.1007/s11182-017-1056-0) abstract

Molecular dynamics simulations of strengthening due to silver precipitates in copper matrix, S Hocker and D Rapp and S Schmauder, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 254, 1600479 (2017). (DOI: 10.1002/pssb.201600479) abstract

Computer simulations on the mechanical behaviors of biphasic calcium phosphates, XT Ma and L Zhang and H Wu and XD Zhang and ML Yang, JOURNAL OF MOLECULAR MODELING, 23, 156 (2017). (DOI: 10.1007/s00894-017-3316-x) abstract

Study on interactions of an edge dislocation with vacancy-H complex by atomistic modelling, YX Zhu and ZH Li and MS Huang and HD Fan, INTERNATIONAL JOURNAL OF PLASTICITY, 92, 31-44 (2017). (DOI: 10.1016/j.ijplas.2017.03.003) abstract

Effect of loading conditions on nucleation of nano void and failure of nanocrystalline aluminum: An atomistic investigation, SK Paul and S Kumar and S Tarafder, ENGINEERING FRACTURE MECHANICS, 176, 257-262 (2017). (DOI: 10.1016/j.engfracmech.2017.03.010) abstract

Joining cross-stacked carbon nanotube architecture with covalent bonding, R Li and WB Gong and QA He and QW Li and WB Lu and WJ Zhu, APPLIED PHYSICS LETTERS, 110, 183101 (2017). (DOI: 10.1063/1.4982788) abstract

Ab initio based empirical potential applied to tungsten at high pressure, RC Ehemann and JW Nicklas and H Park and JW Wilkins, PHYSICAL REVIEW B, 95, 184101 (2017). (DOI: 10.1103/PhysRevB.95.184101) abstract

Particle localization and hyperuniformity of polymer-grafted nanoparticle materials, A Chremos and JF Douglas, ANNALEN DER PHYSIK, 529, UNSP 1600342 (2017). (DOI: 10.1002/andp.201600342) abstract

Hydrogen Bond Lifetimes and Statistics of Aqueous Mono-, Di- and Tri- Ethylene Glycol, R Olsen and B Kvamme and T Kuznetsova, AICHE JOURNAL, 63, 1674-1689 (2017). (DOI: 10.1002/aic.15539) abstract

Motion of a lithium ion over a graphene-silicene channel: A computer model, OR Rakhmanova and AE Galashev, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 91, 921-925 (2017). (DOI: 10.1134/S003602441705020X) abstract

Significantly reduced thermal conductivity and enhanced thermoelectric properties of single- and bi-layer graphene nanomeshes with sub-10 nm neck-width, J Oh and H Yoo and J Choi and JY Kim and DS Lee and MJ Kim and JC Lee and WN Kim and JC Grossman and JH Park and SS Lee and H Kim and JG Son, NANO ENERGY, 35, 26-35 (2017). (DOI: 10.1016/j.nanoen.2017.03.019) abstract

Thermal buckling behavior of defective CNTs under pre-load: A molecular dynamics study, F Mehralian and YT Beni and Y Kiani, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 73, 30-35 (2017). (DOI: 10.1016/j.jmgm.2017.01.017) abstract

Temperature and orientation effects on the deformation mechanisms of alpha-Fe micropillars, AB Hagen and BD Snartland and C Thaulow, ACTA MATERIALIA, 129, 398-407 (2017). (DOI: 10.1016/j.actamat.2017.03.006) abstract

Interfacial free energy and stiffness of aluminum during rapid solidification, NT Brown and E Martinez and JM Qu, ACTA MATERIALIA, 129, 83-90 (2017). (DOI: 10.1016/j.actamat.2017.02.033) abstract

Thermal Rectification of Silicene Nanosheets With Triangular Cavities by Molecular Dynamics Simulations, Y Feng and XG Liang, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 139, 052402 (2017). (DOI: 10.1115/1.4035015) abstract

Enhancement of Interfacial Thermal Conductance of SiC by Overlapped Carbon Nanotubes and Intertube Atoms, CC Deng and XX Yu and XM Huang and N Yang, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 139, 054504 (2017). (DOI: 10.1115/1.4035998) abstract

Effects of Mass Fluctuation on Thermal Transport Properties in Bulk Bi2Te3, B Huang and PC Zhai and XQ Yang and GD Li, JOURNAL OF ELECTRONIC MATERIALS, 46, 2797-2806 (2017). (DOI: 10.1007/s11664-016-4977-4) abstract

Atomistic-continuum hybrid simulations for compressible gas flow in a parallel nanochannel, WJ Zhou and ZQ Yu and ZZ Li and JJ Wei and WQ Tao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 108, 2100-2106 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2017.01.042) abstract

Study of Structure and Deformation Pathways in Ti-7Al Using Atomistic Simulations, Experiments, and Characterization, A Venkataraman and PA Shade and R Adebisi and S Sathish and AL Pilchak and GB Viswanathan and MC Brandes and MJ Mills and MD Sangid, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 48A, 2222-2236 (2017). (DOI: 10.1007/s11661-017-4024-y) abstract

Molecular dynamics study of self-diffusion in the core of a screw dislocation in face centered cubic crystals, S Soltani and N Abdolrahim and P Sepehrband, SCRIPTA MATERIALIA, 133, 101-104 (2017). (DOI: 10.1016/j.scriptamat.2017.02.021) abstract

Effect of surface properties on momentum transfer to targets impacted by high-velocity sand slugs, A Goel and T Uth and HNG Wadley and VS Deshpande, INTERNATIONAL JOURNAL OF IMPACT ENGINEERING, 103, 90-106 (2017). (DOI: 10.1016/j.ijimpeng.2017.01.001) abstract

An image based clump library for DEM simulations, JX Zheng and RD Hryciw, GRANULAR MATTER, 19, UNSP 26 (2017). (DOI: 10.1007/s10035-017-0713-x) abstract

The influence of particle surface roughness on elastic stiffness and dynamic response, M Otsubo and C O'Sullivan and KJ Hanley and WW Sim, GEOTECHNIQUE, 67, 452-459 (2017). (DOI: 10.1680/jgeot.16.P.050) abstract

Thermal transport transport in graphene with defect and doping: Phonon modes analysis, SQ Hu and J Chen and N Yang and BW Li, CARBON, 116, 139-144 (2017). (DOI: 10.1016/j.carbon.2017.01.089) abstract

Lattice trapping and crack decohesion in graphene, FC Meng and C Chen and J Song, CARBON, 116, 33-39 (2017). (DOI: 10.1016/j.carbon.2017.01.091) abstract

Protein-free formation of bone-like apatite: New insights into the key role of carbonation, AC Deymier and AK Nair and B Depalle and Z Qin and K Arcot and C Drouet and CH Yoder and MJ Buehler and S Thomopoulos and GM Genin and JD Pasteris, BIOMATERIALS, 127, 75-88 (2017). (DOI: 10.1016/j.biomaterials.2017.02.029) abstract

Effect of graphene dispersion on the equilibrium structure and deformation of graphene/eicosane composites as surrogates for graphene/polyethylene composites: a molecular dynamics simulation, SH Chen and Q Lv and ZK Wang and CL Li and CU Pittman and SR Gwaltney and SQ Sun and SQ Hu, JOURNAL OF MATERIALS SCIENCE, 52, 5672-5685 (2017). (DOI: 10.1007/s10853-017-0802-6) abstract

Investigation on the interfacial mechanical properties of hybrid graphene-carbon nanotube/polymer nanocomposites, F Liu and N Hu and HM Ning and S Atobe and C Yan and YL Liu and LK Wu and XY Liu and SY Fu and CH Xu and YQ Li and JY Zhang and Y Wang and WD Li, CARBON, 115, 694-700 (2017). (DOI: 10.1016/j.carbon.2017.01.039) abstract

Electron contributions to the heat conduction across Au/graphene/Au interfaces, CW Zhang and WY Chen and Y Tao and WW Zhao and S Cai and CH Liu and ZH Ni and DY Xu and ZY Wei and JK Yang and KD Bi and YF Chen, CARBON, 115, 665-671 (2017). (DOI: 10.1016/j.carbon.2017.01.051) abstract

Weakening effect of nickel catalyst particles on the mechanical strength of the carbon nanotube/carbon fiber junction, C Zhang and ACT van Duin and JW Seo and D Seveno, CARBON, 115, 589-599 (2017). (DOI: 10.1016/j.carbon.2017.01.042) abstract

Fullerite-based nanocomposites with ultrahigh stiffness. Theoretical investigation, YA Kvashnina and AG Kvashnin and LA Chernozatonskii and PB Sorokin, CARBON, 115, 546-549 (2017). (DOI: 10.1016/j.carbon.2017.01.028) abstract

Reactive molecular dynamics and experimental study of graphene-cement composites: Structure, dynamics and reinforcement mechanisms, DS Hou and ZY Lu and XY Li and HY Ma and ZJ Li, CARBON, 115, 188-208 (2017). (DOI: 10.1016/j.carbon.2017.01.013) abstract

Effect of edge-functionalization on the ease of graphene nanoribbon aggregation in solvent, JD Saathoff and P Clancy, CARBON, 115, 154-161 (2017). (DOI: 10.1016/j.carbon.2017.01.001) abstract

Multiscale thermo-mechanical analysis of multi-layered coatings in solar thermal applications, F Montero-Chacon and S Zaghi and R Rossi and E Garcia-Perez and I Heras-Perez and X Martinez and S Oller and M Doblare, FINITE ELEMENTS IN ANALYSIS AND DESIGN, 127, 31-43 (2017). (DOI: 10.1016/j.finel.2016.12.006) abstract

Nonequilibrium generalised Langevin equation for the calculation of heat transport properties in model 1D atomic chains coupled to two 3D thermal baths, H Ness and L Stella and CD Lorenz and L Kantorovich, JOURNAL OF CHEMICAL PHYSICS, 146, 164103 (2017). (DOI: 10.1063/1.4981816) abstract

Molecular dynamics simulation of nanobubble nucleation on rough surfaces, YW Liu and XR Zhang, JOURNAL OF CHEMICAL PHYSICS, 146, 164704 (2017). (DOI: 10.1063/1.4981788) abstract

Interatomic potential to study plastic deformation in tungsten-rhenium alloys, G Bonny and A Bakaev and D Terentyev and YA Mastrikov, JOURNAL OF APPLIED PHYSICS, 121, 165107 (2017). (DOI: 10.1063/1.4982361) abstract

Effect of conjugation on phase transitions in thermoresponsive polymers: an atomistic and coarse-grained simulation study, JE Condon and TB Martin and A Jayaraman, SOFT MATTER, 13, 2907-2918 (2017). (DOI: 10.1039/c6sm02874h) abstract

Dissociation rates from single-molecule pulling experiments under large thermal fluctuations or large applied force, M Abkenar and TH Gray and A Zaccone, PHYSICAL REVIEW E, 95, 042413 (2017). (DOI: 10.1103/PhysRevE.95.042413) abstract

Delineating the role of ripples on the thermal expansion of 2D honeycomb materials: graphene, 2D h-BN and monolayer (ML)-MoS2, P Anees and MC Valsakumar and BK Panigrahi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 10518-10526 (2017). (DOI: 10.1039/c6cp08635g) abstract

Sodium-carboxylate contact ion pair formation induces stabilization of palmitic acid monolayers at high pH, EM Adams and BA Wellen and R Thiraux and SK Reddy and AS Vidalis and F Paesani and HC Allen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 10481-10490 (2017). (DOI: 10.1039/c7cp00167c) abstract

Interior-filled self-assemblies of tyrosyl bolaamphiphiles regulated by hydrogen bonds, J Kwak and SS Nam and J Cho and E Sim and SY Lee, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 10274-10281 (2017). (DOI: 10.1039/c6cp08863e) abstract

Interface engineering for a rational design of poison-free bimetallic CO oxidation catalysts, K Shin and L Zhang and H An and H Ha and M Yoo and HM Lee and G Henkelman and HY Kim, NANOSCALE, 9, 5244-5253 (2017). (DOI: 10.1039/c7nr01382e) abstract

Quantitative Modeling of MoS2-Solvent Interfaces: Predicting Contact Angles and Exfoliation Performance using Molecular Dynamics, V Sresht and AG Rajan and E Bordes and MS Strano and AAH Padua and D Blankschtein, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 9022-9031 (2017). (DOI: 10.1021/acs.jpcc.7b00484) abstract

Thermodynamic Mechanism and Interfacial Structure of Kaolinite Intercalation and Surface Modification by Alkane Surfactants with Neutral and Ionic Head Groups, S Zhang and QF Liu and HF Cheng and F Gao and C Liu and BJ Teppen, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 8824-8831 (2017). (DOI: 10.1021/acs.jpcc.6b12919) abstract

Molecular Dynamics Study of Morphology of Doped PEDOT: From Solution to Dry Phase, JF Franco-Gonzalez and IV Zozoulenko, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 4299-4307 (2017). (DOI: 10.1021/acs.jpcb.7b01510) abstract

Insights on Water Dynamics in the Hygromorphic Phenomenon of Biopolymer Films, S Mathesan and A Rath and P Ghosh, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 4273-4282 (2017). (DOI: 10.1021/acs.jpcb.7b00980) abstract

Molecular Dynamics Simulation of Water Transport Mechanisms through Nanoporous Boron Nitride and Graphene Multilayers, M Shahbabaei and D Kim, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 4137-4144 (2017). (DOI: 10.1021/acs.jpcb.6b12757) abstract

Bond Polarizability Model for Sum Frequency Generation at the AI(2)O(3)(0001)-H2O Interface, M DelloStritto and J Sofo, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 3045-3055 (2017). (DOI: 10.1021/acs.jpca.7b00862) abstract

Hydrogen Transfer in Energetic Materials from ReaxFF and DFT Calculations, OV Sergeev and AV Yanilkin, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 3019-3027 (2017). (DOI: 10.1021/acs.jpca.6b13088) abstract

Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods, B Kolb and LC Lentz and AM Kolpak, SCIENTIFIC REPORTS, 7, 1192 (2017). (DOI: 10.1038/s41598-017-01251-z) abstract

Experimental evidence of the Frenkel line in supercritical neon, C Prescher and YD Fomin and VB Prakapenka and J Stefanski and K Trachenko and VV Brazhkin, PHYSICAL REVIEW B, 95, 134114 (2017). (DOI: 10.1103/PhysRevB.95.134114) abstract

Vibration-Induced Property Change in the Melting and Solidifying Process of Metallic Nanoparticles, YG Zheng and LQ Ding and HF Ye and Z Chen, NANOSCALE RESEARCH LETTERS, 12, 308 (2017). (DOI: 10.1186/s11671-017-2085-x) abstract

Anisotropy of Single-Crystal Silicon in Nanometric Cutting, ZG Wang and JX Chen and GL Wang and QS Bai and YC Liang, NANOSCALE RESEARCH LETTERS, 12, 300 (2017). (DOI: 10.1186/s11671-017-2046-4) abstract

Evolutionary Optimization of a Charge Transfer Ionic Potential Model for Ta/Ta-Oxide Heterointerfaces, K Sasikumar and B Narayanan and M Cherukara and A Kinaci and FG Sen and SK Gray and MKY Chan and SKRS Sankaranarayanan, CHEMISTRY OF MATERIALS, 29, 3603-3614 (2017). (DOI: 10.1021/acs.chemmater.7b00312) abstract

Physical Links: defining and detecting inter-chain entanglement, M Caraglio and CM Enzo and E Orlandini, SCIENTIFIC REPORTS, 7, 1156 (2017). (DOI: 10.1038/s41598-017-01200-w) abstract

Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface, R Freitas and T Frolov and M Asta, PHYSICAL REVIEW B, 95, 155444 (2017). (DOI: 10.1103/PhysRevB.95.155444) abstract

Combs and Bottlebrushes in a Melt, HY Liang and Z Cao and ZL Wang and SS Sheiko and AV Dobrynin, MACROMOLECULES, 50, 3430-3437 (2017). (DOI: 10.1021/acs.macromol.7b00364) abstract

Novel Bimorphological Anisotropic Bulk Nanocomposite Materials with High Energy Products, XH Li and L Lou and WP Song and GW Huang and FC Hou and Q Zhang and HT Zhang and JW Xiao and B Wen and XY Zhang, ADVANCED MATERIALS, 29, 1606430 (2017). (DOI: 10.1002/adma.201606430) abstract

Molecular interactions insights underlying temperature-dependent structure of water molecules on TiO2 nanostructured film: A computational study using reactive and non-reactive force fields, A Bahramian, FLUID PHASE EQUILIBRIA, 438, 53-66 (2017). (DOI: 10.1016/j.fluid.2017.02.007) abstract

Size dependence of elastic mechanical properties of nanocrystalline aluminum, WW Xu and LP Davila, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 692, 90-94 (2017). (DOI: 10.1016/j.msea.2017.03.065) abstract

A salient effect of density on the dynamics of nonaqueous electrolytes, S Han, SCIENTIFIC REPORTS, 7, 46718 (2017). (DOI: 10.1038/srep46718) abstract

Improving Cellulose Dissolution in Ionic Liquids by Tuning the Size of the Ions: Impact of the Length of the Alkyl Chains in Tetraalkylammonium Carboxylate, XQ Meng and J Devemy and V Verney and A Gautier and P Husson and JM Andanson, CHEMSUSCHEM, 10, 1749-1760 (2017). (DOI: 10.1002/cssc.201601830) abstract

Atomistic insight into the non-classical nucleation mechanism during solidification in Ni, GD Leines and R Drautz and J Rogal, JOURNAL OF CHEMICAL PHYSICS, 146, 154702 (2017). (DOI: 10.1063/1.4980082) abstract

A microscopic mechanism of dielectric breakdown in SiO2 films: An insight from multi-scale modeling, A Padovani and DZ Gao and AL Shluger and L Larcher, JOURNAL OF APPLIED PHYSICS, 121, 155101 (2017). (DOI: 10.1063/1.4979915) abstract

Tailoring single chain polymer nanoparticle thermo-mechanical behavior by cross-link density, S Bae and O Galant and CE Diesendruck and MN Silberstein, SOFT MATTER, 13, 2808-2816 (2017). (DOI: 10.1039/c7sm00360a) abstract

Chemical states of 3d transition metal impurities in a liquid lead- bismuth eutectic analyzed using first principles calculations, JH Han and T Oda, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 9945-9956 (2017). (DOI: 10.1039/c7cp00575j) abstract

A stochastic method for asphaltene structure formulation from experimental data: avoidance of implausible structures, J De Leon and AM Velasquez and BA Hoyos, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 9934-9944 (2017). (DOI: 10.1039/c6cp06380b) abstract

Nucleation and growth of 2D covalent organic frameworks: polymerization and crystallization of COF monomers, BT Koo and RF Heden and P Clancy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 9745-9754 (2017). (DOI: 10.1039/c6cp08449d) abstract

The structural and organic magnetoresistance response of poly(9-vinyl carbazole) using low applied magnetic fields and magnetic nanoparticle addition, M Romero and R Faccio and MA Tumelero and AA Pasa and AW Mombru, JOURNAL OF MATERIALS CHEMISTRY C, 5, 3779-3787 (2017). (DOI: 10.1039/c7tc00058h) abstract

Interdiffusion of small molecules into a glassy polymer film via coarse-grained molecular dynamics simulations, EQ Lin and XR You and RM Kriegel and RD Moffitt and RC Batra, POLYMER, 115, 273-284 (2017). (DOI: 10.1016/j.polymer.2017.03.052) abstract

Heterogeneity in polymer networks formed by a single copolymerization reaction: I. Gelation and pre-gel structure, DM Kroll and SG Croll, POLYMER, 115, 154-163 (2017). (DOI: 10.1016/j.polymer.2017.03.051) abstract

Liquid-crystal self-assembly of lipid membranes on solutions: A dissipative particle dynamic simulation study, XW Qiang and XH Wang and YY Ji and SB Li and LL He, POLYMER, 115, 1-11 (2017). (DOI: 10.1016/j.polymer.2017.03.021) abstract

Plasticity resulted from phase transformation for monolayer molybdenum disulfide film during nanoindentation simulations, WD Wang and LL Li and CG Yang and RA Soler-Crespo and ZX Meng and ML Li and X Zhang and S Keten and HD Espinosa, NANOTECHNOLOGY, 28, 164005 (2017). (DOI: 10.1088/1361-6528/aa656a) abstract

Molecular Dynamics Simulations of Graphene/Polyethylene and Its Tensile Properties, SH Chen and Q Lv and JC Guo and ZK Wang and SQ Sun and SQ Hu, ACTA POLYMERICA SINICA, 716-726 (2017). (DOI: 10.11777/j.issn1000-3304.2017.16201) abstract

Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended- System Adaptive Biasing Force Method, A Lesage and T Lelievre and G Stoltz and J Henin, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 3676-3685 (2017). (DOI: 10.1021/acs.jpcb.6b10055) abstract

Protein Folding and Structure Prediction from the Ground Up II: AAWSEM for alpha/beta Proteins, MC Chen and XC Lin and W Lu and JN Onuchic and PG Wolynes, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 3473-3482 (2017). (DOI: 10.1021/acs.jpcb.6b09347) abstract

Thermal conductivity calculation of nano-suspensions using Green-Kubo relations with reduced artificial correlations, MG Muraleedharan and DS Sundaram and A Henry and V Yang, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 155302 (2017). (DOI: 10.1088/1361-648X/aa5f08) abstract

How square ice helps lubrication, AS de Wijn and LGM Pettersson, PHYSICAL REVIEW B, 95, 165433 (2017). (DOI: 10.1103/PhysRevB.95.165433) abstract

Thermostat Influence on the Structural Development and Material Removal during Abrasion of Nanocrystalline Ferrite, SJ Eder and U Cihak-Bayr and D Bianchi and G Feldbauer and G Betz, ACS APPLIED MATERIALS & INTERFACES, 9, 13713-13725 (2017). (DOI: 10.1021/acsami.7b01237) abstract

Atom size electron vortex beams with selectable orbital angular momentum, D Pohl and S Schneider and P Zeiger and J Rusz and P Tiemeijer and S Lazar and K Nielsch and B Rellinghaus, SCIENTIFIC REPORTS, 7, 934 (2017). (DOI: 10.1038/s41598-017-01077-9) abstract

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials, M Witman and SL Ling and S Jawahery and PG Boyd and M Haranczyk and B Slater and B Smit, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 5547-5557 (2017). (DOI: 10.1021/jacs.7b01688) abstract

Rotation-excited perfect oscillation of a tri-walled nanotube-based oscillator at ultralow temperature, K Cai and XN Zhang and J Shi and QH Qin, NANOTECHNOLOGY, 28, 155701 (2017). (DOI: 10.1088/1361-6528/aa622d) abstract

Complexation of Polyelectrolytes with Hydrophobic Drug Molecules in Salt-Free Solution: Theory and Simulations, QL Lei and K Hadinoto and R Ni, LANGMUIR, 33, 3900-3909 (2017). (DOI: 10.1021/acs.langmuir.7b00526) abstract

Surface Structure and Stability of Partially Hydroxylated Silica Surfaces, JM Rimsza and RE Jones and LJ Criscenti, LANGMUIR, 33, 3882-3891 (2017). (DOI: 10.1021/acs.langmuir.7b00041) abstract

Facilitated dissociation of transcription factors from single DNA binding sites, RI Kamar and EJ Banigan and A Erbas and RD Giuntoli and MO de la Cruz and RC Johnson and JF Marko, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, E3251-E3257 (2017). (DOI: 10.1073/pnas.1701884114) abstract

Thermophoretic transport of ionic liquid droplets in carbon nanotubes, R Rajegowda and SK Kannam and R Hartkamp and SP Sathian, NANOTECHNOLOGY, 28, 155401 (2017). (DOI: 10.1088/1361-6528/aa6290) abstract

Meshless microscale simulation of wear mechanisms in scratch testing, M Varga and S Leroch and SJ Eder and MR Ripoll, WEAR, 376, 1122-1129 (2017). (DOI: 10.1016/j.wear.2016.11.023) abstract

Plastic deformation of Cu single crystals containing an elliptic cylindrical void, SZ Xu and YQ Su and DK Chen and LL Li, MATERIALS LETTERS, 193, 283-287 (2017). (DOI: 10.1016/j.matlet.2017.02.005) abstract

Deformation and plastic coordination in WC-Co composite - Molecular dynamics simulation of nanoindentation, Q Feng and XY Song and HX Xie and HB Wang and XM Liu and FX Yin, MATERIALS & DESIGN, 120, 193-203 (2017). (DOI: 10.1016/j.matdes.2017.02.010) abstract

Strained graphitic carbon nitride for hydrogen purification, SW de Silva and A Du and W Senadeera and Y Gu, JOURNAL OF MEMBRANE SCIENCE, 528, 201-205 (2017). (DOI: 10.1016/j.memsci.2017.01.034) abstract

Reducing the effects of compressibility in DPD-based blood flow simulations through severe stenotic microchannels, C Gao and P Zhang and G Marom and YF Deng and D Bluestein, JOURNAL OF COMPUTATIONAL PHYSICS, 335, 812-827 (2017). (DOI: 10.1016/j.jcp.2017.01.062) abstract

A theoretical study of elastic anisotropy and thermal conductivity for TATB under pressure, H Fan and Y Long and L Ding and J Chen and FD Nie, COMPUTATIONAL MATERIALS SCIENCE, 131, 321-332 (2017). (DOI: 10.1016/j.commatsci.2017.01.020) abstract

Atomic simulation of thermal fluctuation (ripples) in constrained single-layer MoS2 membranes, ML Li and JY Hu and YL Wan and HL Huang and J Luo and WD Wang, COMPUTATIONAL MATERIALS SCIENCE, 131, 286-292 (2017). (DOI: 10.1016/j.commatsci.2017.02.008) abstract

Fracture behavior of hydrogen-functionalized silicene nanosheets by molecular dynamics simulations, S Rouhi, COMPUTATIONAL MATERIALS SCIENCE, 131, 275-285 (2017). (DOI: 10.1016/j.commatsci.2017.02.007) abstract

Tensile mechanical properties study of SiC/graphene composites based on molecular dynamics, JM Zhan and XH Yao and WH Li and XQ Zhang, COMPUTATIONAL MATERIALS SCIENCE, 131, 266-274 (2017). (DOI: 10.1016/j.commatsci.2017.02.006) abstract

Atomistic mechanisms of Si chemical mechanical polishing in aqueous H2O2: ReaxFF reactive molecular dynamics simulations, JL Wen and TB Ma and WW Zhang and ACT van Duin and XC Lu, COMPUTATIONAL MATERIALS SCIENCE, 131, 230-238 (2017). (DOI: 10.1016/j.commatsci.2017.02.005) abstract

Tilt grain boundaries energy and structure in NiTi alloys, F Yazdandoost and R Mirzaeifar, COMPUTATIONAL MATERIALS SCIENCE, 131, 108-119 (2017). (DOI: 10.1016/j.commatsci.2017.01.027) abstract

Transport of salty water through graphene bilayer in an electric field: A molecular dynamics study, H Zhang and B Liu and MS Wu and K Zhou and AWK Law, COMPUTATIONAL MATERIALS SCIENCE, 131, 100-107 (2017). (DOI: 10.1016/j.commatsci.2017.01.039) abstract

Investigation of crack propagation and existing notch on the mechanical response of polycrystalline hexagonal boron-nitride nanosheets, R Abadi and RP Uma and M Izadifar and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 131, 86-99 (2017). (DOI: 10.1016/j.commatsci.2016.12.046) abstract

Investigations of shock-induced deformation and dislocation mechanism by a multiscale discrete dislocation plasticity model, JQ Hu and ZL Liu and KG Chen and Z Zhuang, COMPUTATIONAL MATERIALS SCIENCE, 131, 78-85 (2017). (DOI: 10.1016/j.commatsci.2017.01.035) abstract

Spatial variation of short-range order in amorphous intergranular complexions, ZL Pan and TJ Rupert, COMPUTATIONAL MATERIALS SCIENCE, 131, 62-68 (2017). (DOI: 10.1016/j.commatsci.2017.01.033) abstract

Interaction between phase transformations and dislocations at incipient plasticity of monocrystalline silicon under nanoindentation, JJ Zhang and JG Zhang and ZF Wang and A Hartmaier and YD Yan and T Sun, COMPUTATIONAL MATERIALS SCIENCE, 131, 55-61 (2017). (DOI: 10.1016/j.commatsci.2017.01.043) abstract

Molecular dynamics based study of an irradiated single crystal of niobium, A Parashar and D Singh, COMPUTATIONAL MATERIALS SCIENCE, 131, 48-54 (2017). (DOI: 10.1016/j.commatsci.2017.01.028) abstract

The role of interface in uniaxial tensile process of nano-scale bilayer Cu/Ni, G Chen and CJ Wang and P Zhang, COMPUTATIONAL MATERIALS SCIENCE, 131, 21-27 (2017). (DOI: 10.1016/j.commatsci.2017.01.036) abstract

Nonequilibrium molecular dynamics simulation of a dense confined nanofluid: Wall-nanoparticle interaction effects, C Paredes-Arroyo and R Guzman, COMPUTATIONAL MATERIALS SCIENCE, 131, 11-20 (2017). (DOI: 10.1016/j.commatsci.2017.01.018) abstract

Preferential diffusion in concentrated solid solution alloys: NiFe, NiCo and NiCoCr, SJ Zhao and Y Osetsky and YW Zhang, ACTA MATERIALIA, 128, 391-399 (2017). (DOI: 10.1016/j.actamat.2017.01.056) abstract

Effect of grain boundaries on texture formation during dynamic recrystallization of magnesium alloys, CD Barrett and A Imandoust and AL Oppedal and K Inal and MA Tschopp and H El Kadiri, ACTA MATERIALIA, 128, 270-283 (2017). (DOI: 10.1016/j.actamat.2017.01.063) abstract

The effects of confined core volume on the mechanical behavior of Al/a-Si core-shell nanostructures, RA Fleming and M Zou, ACTA MATERIALIA, 128, 149-159 (2017). (DOI: 10.1016/j.actamat.2017.02.009) abstract

Dislocation cross-slip in fcc solid solution alloys, WG Nohring and WA Curtin, ACTA MATERIALIA, 128, 135-148 (2017). (DOI: 10.1016/j.actamat.2017.02.027) abstract

Atomic-scale dynamics of edge dislocations in Ni and concentrated solid solution NiFe alloys, SJ Zhao and YN Osetsky and YW Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 701, 1003-1008 (2017). (DOI: 10.1016/j.jallcom.2017.01.165) abstract

Effects of Defects on Hydrogen Diffusion in NbC, I Salehinia and I Mastorakos and HM Zbib, APPLIED SURFACE SCIENCE, 401, 198-205 (2017). (DOI: 10.1016/j.apsusc.2016.12.248) abstract

Effect of composition and pressure on the shear strength of sodium silicate glasses: An atomic scale simulation study, G Molnar and P Ganster and A Tanguy, PHYSICAL REVIEW E, 95, 043001 (2017). (DOI: 10.1103/PhysRevE.95.043001) abstract

The mechanical and thermal responses of colliding oxide-coated aluminum nanoparticles, B Ma and F Zhao and XL Cheng and F Miao and JD Zhang, JOURNAL OF APPLIED PHYSICS, 121, 145108 (2017). (DOI: 10.1063/1.4980118) abstract

The role of ion-water interactions in determining the Soret coefficient of LiCl aqueous solutions, S Di Lecce and T Albrecht and F Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 9575-9583 (2017). (DOI: 10.1039/c7cp01241a) abstract

Anomalous sound attenuation in Voronoi liquid, C Ruscher and AN Semenov and J Baschnagel and J Farago, JOURNAL OF CHEMICAL PHYSICS, 146, 144502 (2017). (DOI: 10.1063/1.4979720) abstract

Temperature of maximum density and excess properties of short-chain alcohol aqueous solutions: A simplified model simulation study, AP Furlan and E Lomba and MC Barbosa, JOURNAL OF CHEMICAL PHYSICS, 146, 144503 (2017). (DOI: 10.1063/1.4979806) abstract

Solution of an elusive pigment crystal structure from a thin film: a combined X-ray diffraction and computational study, AOF Jones and C Rothel and R Lassnig and ON Bedoya-Martinez and P Christian and I Salzmann and B Kunert and A Winkler and R Resel, CRYSTENGCOMM, 19, 1902-1911 (2017). (DOI: 10.1039/c7ce00227k) abstract

Thermodynamic state variables in quasiequilibrium ultracold neutral plasma, SK Tiwari and NR Shaffer and SD Baalrud, PHYSICAL REVIEW E, 95, 043204 (2017). (DOI: 10.1103/PhysRevE.95.043204) abstract

Buckling of Carbon Honeycombs: A New Mechanism for Molecular Mass Transportation, J Zhang and CY Wang, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 8196-8203 (2017). (DOI: 10.1021/acs.jpcc.7b00716) abstract

Separation of Ethanol and Water Using Graphene and Hexagonal Boron Nitride Slit Pores: A Molecular Dynamics Study, A Kommu and JK Singh, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 7867-7880 (2017). (DOI: 10.1021/acs.jpcc.7b00172) abstract

Quantifying the Mechanisms of Site-Specific Ion Exchange at an Inhomogeneously Charged Surface: Case of Cs+/K+ on Hydrated Muscovite Mica, N Loganathan and AG Kalinichev, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 7829-7836 (2017). (DOI: 10.1021/acs.jpcc.6b13108) abstract

Insights on Amorphization of Lithium Aluminate from Atomistic Simulation, W Setyawan and DJ Senor and R Devanathan, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 7635-7642 (2017). (DOI: 10.1021/acs.jpcc.6b12562) abstract

Molecular Dynamics Studies on Liquid/Vapor Interface Properties and Structures of 1-Ethyl-3-methylimidazoliunn Dimethylphosphate-Water, TY Li and ZC Zhao and XD Zhang and XC Sun, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 3087-3098 (2017). (DOI: 10.1021/acs.jpcb.7b00231) abstract

Reactive Molecular Simulation of the Damage Mitigation Efficacy of POSS-, Graphene-, and Carbon Nanotube-Loaded Polyimide Coatings Exposed to Atomic Oxygen Bombardment, F Rahmani and S Nouranian and XB Li and A Al-Ostaz, ACS APPLIED MATERIALS & INTERFACES, 9, 12802-12811 (2017). (DOI: 10.1021/acsami.7b02032) abstract

Numerical determination of shear stress relaxation modulus of polymer glasses, I Kriuchevskyi and JP Wittmer and O Benzerara and H Meyer and J Baschnagel, EUROPEAN PHYSICAL JOURNAL E, 40, 43 (2017). (DOI: 10.1140/epje/i2017-11535-3) abstract

Spreading Kinetics of Ultrathin Liquid Films Using Molecular Dynamics, BA Noble and CM Mate and B Raeymaekers, LANGMUIR, 33, 3476-3483 (2017). (DOI: 10.1021/acs.langmuir.7b00334) abstract

Adsorption energy as a metric for wettability at the nanoscale, R Giro and PW Bryant and M Engel and RF Neumann and MB Steiner, SCIENTIFIC REPORTS, 7, 46317 (2017). (DOI: 10.1038/srep46317) abstract

Measuring the Glass Transition Temperature of Conjugated Polymer Films with Ultraviolet-Visible Spectroscopy, SE Root and MA Alkhadra and D Rodriquez and AD Printz and DJ Lipomi, CHEMISTRY OF MATERIALS, 29, 2646-2654 (2017). (DOI: 10.1021/acs.chemmater.7b00242) abstract

Interdigitation between Triglycerides and Lipids Modulates Surface Properties of Lipid Droplets, A Bacle and R Gautier and CL Jackson and PFJ Fuchs and S Vanni, BIOPHYSICAL JOURNAL, 112, 1417-1430 (2017). (DOI: 10.1016/j.bpj.2017.02.032) abstract

A Molecular View of the Dynamics of dsDNA Packing Inside Viral Capsids in the Presence of Ions, A Cordoba and DM Hinckley and J Lequieu and JJ de Pablo, BIOPHYSICAL JOURNAL, 112, 1302-1315 (2017). (DOI: 10.1016/j.bpj.2017.02.015) abstract

Pore translocation of knotted DNA rings, A Suma and C Micheletti, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, E2991-E2997 (2017). (DOI: 10.1073/pnas.1701321114) abstract

Effects of temperature and pressure on the nucleation and growth of silver clusters from supersaturated vapor: A molecular dynamics analysis, Q Wang and H Xie and YS Chen and C Liu, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 31, 1750057 (2017). (DOI: 10.1142/S0217979217500576) abstract

Robust rotation of rotor in a thermally driven nanomotor, K Cai and JZ Yu and J Shi and QH Qin, SCIENTIFIC REPORTS, 7, 46159 (2017). (DOI: 10.1038/srep46159) abstract

Using adaptive runtime filtering to support an event-based performance analysis, J Stolle and M Wagner and J Doleschal and F Schmitt and H Brunst, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 29, e4094 (2017). (DOI: 10.1002/cpe.4094) abstract

Marginally compact hyperbranched polymer trees, M Dolgushev and JP Wittmer and A Johner and O Benzerara and H Meyer and J Baschnagel, SOFT MATTER, 13, 2499-2512 (2017). (DOI: 10.1039/c7sm00243b) abstract

Pegylated and folic acid functionalized carbon nanotubes as pH controlled carriers of doxorubicin. Molecular dynamics analysis of the stability and drug release mechanism, P Wolski and K Nieszporek and T Panczyk, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 9300-9312 (2017). (DOI: 10.1039/c7cp00702g) abstract

Size and shape effects on the thermodynamic properties of nanoscale volumes of water, BA Strom and JM Simon and SK Schnell and S Kjelstrup and JY He and D Bedeaux, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 9016-9027 (2017). (DOI: 10.1039/c7cp00874k) abstract

Superheating of monolayer ice in graphene nanocapillaries, YB Zhu and FC Wang and HA Wu, JOURNAL OF CHEMICAL PHYSICS, 146, 134703 (2017). (DOI: 10.1063/1.4979478) abstract

Fickian yet non-Gaussian behaviour: A dominant role of the intermittent dynamics, S Acharya and UK Nandi and SM Bhattacharyya, JOURNAL OF CHEMICAL PHYSICS, 146, 134504 (2017). (DOI: 10.1063/1.4979338) abstract

Molecular dynamics modeling of PPTA crystallite mechanical properties in the presence of defects, B Mercer and E Zywicz and P Papadopoulos, POLYMER, 114, 329-347 (2017). (DOI: 10.1016/j.polymer.2017.03.012) abstract

Effects of defects on thermoelectric properties of carbon nanotubes, M Ohnishi and T Shiga and J Shiomi, PHYSICAL REVIEW B, 95, 155405 (2017). (DOI: 10.1103/PhysRevB.95.155405) abstract

Discrete multi-physics: A mesh-free model of blood flow in flexible biological valve including solid aggregate formation, M Ariane and MH Allouche and M Bussone and F Giacosa and F Bernard and M Barigou and A Alexiadis, PLOS ONE, 12, e0174795 (2017). (DOI: 10.1371/journal.pone.0174795) abstract

Atomistic simulation study of deformation twinning of nanocrystalline body-centered cubic Mo, XF Tian and D Li and Y Yu and ZJ You and TY Li and LQ Ge, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 690, 277-282 (2017). (DOI: 10.1016/j.msea.2017.02.105) abstract

Cage Size and Jump Precursors in Glass-Forming Liquids: Experiment and Simulations, R Pastore and G Pesce and A Sasso and MP Ciamarra, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 1562-1568 (2017). (DOI: 10.1021/acs.jpclett.7b00187) abstract

Water Confined in Mesoporous TiO2 Aerosols: Insights from NMR Experiments and Molecular Dynamics Simulations, MI Velasco and MB Franzoni and EA Franceschini and EG Solveyra and D Scherlis and RH Acosta and GJAA Soler-Illia, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 7533-7541 (2017). (DOI: 10.1021/acs.jpcc.6b12511) abstract

Molecular Reactive Force-Field Simulations on the Carbon Nanocavities from Methane Pyrolysis, XG Xue and LY Meng and Y Ma and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 7502-7513 (2017). (DOI: 10.1021/acs.jpcc.7b00294) abstract

Molecular Modeling of Microporous Structures of Carbide-Derived Carbon- Based Supercapacitors, S Schweizer and R Meissner and M Amkreutz and K Thiel and P Schiffels and J Landwehr and BJM Etzold and JR Hill, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 7221-7231 (2017). (DOI: 10.1021/acs.jpcc.6b12774) abstract

Effect of Hydrophobic Core Topology and Composition on the Structure and Kinetics of Star Polymers: A Molecular Dynamics Study, AC Carr and LE Felberg and VA Piunova and JE Rice and T Head-Gordon and WC Swope, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 2902-2918 (2017). (DOI: 10.1021/acs.jpcb.7b00865) abstract

Phenolic Polymer Solvation in Water and Ethylene Glycol, II: Ab Initio Computations, CW Bauschlicher and EW Bucholz and JB Haskins and JD Monk and JW Lawson, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 2852-2863 (2017). (DOI: 10.1021/acs.jpcb.7b00327) abstract

Phenolic Polymer Solvation in Water and Ethylene Glycol, I: Molecular Dynamics Simulations, EW Bucholz and JB Haskins and JD Monk and CW Bauschlicher and JW Lawson, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 2839-2851 (2017). (DOI: 10.1021/acs.jpcb.7b00326) abstract

Molecular Dynamics Study of the Bulk and Interface Properties of Frother and Oil with Saltwater and Air, L Chong and YC Lai and M Gray and Y Soong and F Shi and YH Duan, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 2788-2796 (2017). (DOI: 10.1021/acs.jpcb.6b13040) abstract

Interplay between Conformational Heterogeneity and Hydration in the Folding Landscape of a Designed Three-Helix Bundle, GS Custer and P Das and S Matysiak, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 2731-2738 (2017). (DOI: 10.1021/acs.jpcb.6b12286) abstract

Stability and Vapor Pressure of Aqueous Aggregates and Aerosols Containing a Monovalent Ion, YAP Sirkin and MH Factorovich and V Molinero and DA Scherlis, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 2597-2602 (2017). (DOI: 10.1021/acs.jpca.7b00642) abstract

Thermodynamic scaling of relaxation: insights from anharmonic elasticity, S Bernini and F Puosi and D Leporini, JOURNAL OF PHYSICS- CONDENSED MATTER, 29, 135101 (2017). (DOI: 10.1088/1361-648X/aa5a7e) abstract

Direct Observation of Percolation in the Yielding Transition of Colloidal Glasses, A Ghosh and Z Budrikis and V Chikkadi and AL Sellerio and S Zapperi and P Schall, PHYSICAL REVIEW LETTERS, 118, 148001 (2017). (DOI: 10.1103/PhysRevLett.118.148001) abstract

Design Rules for Enhanced Interfacial Shear Response in Functionalized Carbon Fiber Epoxy Composites, B Demir and LC Henderson and TR Walsh, ACS APPLIED MATERIALS & INTERFACES, 9, 11846-11857 (2017). (DOI: 10.1021/acsami.6b16041) abstract

Effect of Hydrodynamic Interactions on the Lifetime of Colloidal Bonds, C Ness and A Zaccone, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 56, 3726-3732 (2017). (DOI: 10.1021/acs.iecr.7b00337) abstract

Characterization of Composition-Dependent Maxwell-Stefan Diffusivities in Mixtures of Polydimethylsiloxane, Nerve Agent VX, and Methanol, SA Bringuier and MJ Varady and TP Pearl and BA Mantooth, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 56, 3713-3725 (2017). (DOI: 10.1021/acs.iecr.7b00159) abstract

Supersonic thermal excitation-induced shock wave in black phosphorene, JG Chen and SD Chen and Y Gao, PHYSICAL REVIEW B, 95, 134301 (2017). (DOI: 10.1103/PhysRevB.95.134301) abstract

Molecular dynamics simulations of tension-compression asymmetry in nanocrystalline copper, K Zhou and SF Shao and YJ Yao, PHYSICS LETTERS A, 381, 1163-1168 (2017). (DOI: 10.1016/j.physleta.2017.01.027) abstract

Effects of surface wettability, roughness and moving wall velocity on the Couette flow in nano-channel using multi-scale hybrid method, M Jeong and Y Kim and WJ Zhou and WQ Tao and MY Ha, COMPUTERS & FLUIDS, 147, 1-11 (2017). (DOI: 10.1016/j.compfluid.2017.01.021) abstract

Partition of the contact force network obtained in discrete element simulations of element tests, X Huang and C O'Sullivan and KJ Hanley and CY Kwok, COMPUTATIONAL PARTICLE MECHANICS, 4, 145-152 (2017). (DOI: 10.1007/s40571-015-0095-y) abstract

HORIZONS FOR DESIGN OF FILLED RUBBER INFORMED BY MOLECULAR DYNAMICS SIMULATION, SM Smith and DS Simmons, RUBBER CHEMISTRY AND TECHNOLOGY, 90, 238-263 (2017). (DOI: 10.5254/rct.17.82668) abstract

Identifying early stage precipitation in large-scale atomistic simulations of superalloys, E Schmidt and PD Bristowe, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 035005 (2017). (DOI: 10.1088/1361-651X/aa5c53) abstract

Probing the surface profile and friction behavior of heterogeneous polymers: a molecular dynamics study, L Dai and V Sorkin and YW Zhang, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 035003 (2017). (DOI: 10.1088/1361-651X/aa5bdf) abstract

Shear response of beta-SiC bulk dependent on temperature and strain rate, L Wang and QF Liu and WS Yu and SP Shen, ACTA MECHANICA SOLIDA SINICA, 30, 137-144 (2017). (DOI: 10.1016/j.camss.2017.03.008) abstract

Nanoscale Fluid Mechanics Working Principles of Transverse Flow Carbon Nanotube Membrane for Enhanced Desalination, EYM Ang and TY Ng and JJ Yeo and RM Lin and KR Geethalakshmi, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 9, 1750034 (2017). (DOI: 10.1142/S175882511750034X) abstract

New allotropic forms of carbon based on D-60 and D-20 fullerenes with specific mechanical characteristics, YA Kvashnina and DG Kvashnin and AG Kvashnin and PB Sorokin, JETP LETTERS, 105, 419-425 (2017). (DOI: 10.1134/S0021364017070104) abstract

Design and function of biomimetic multilayer water purification membranes, SJ Ling and Z Qin and WW Huang and SF Cao and DL Kaplan and MJ Buehler, SCIENCE ADVANCES, 3, e1601939 (2017). (DOI: 10.1126/sciadv.1601939) abstract

On the Possibility of Soft Matter Nanostructure Formation Based on Mesoporous Aluminum Hydroxide. Prospects for Biomedical Applications, AS Lozhkomoev and MI Lerner and AA Tsukanov and SO Kazantsev and OV Bakina and SG Psakhie, PHYSICAL MESOMECHANICS, 20, 134-141 (2017). (DOI: 10.1134/S1029959917020035) abstract

Enhancement of fracture toughness of graphene via crack bridging with stone-thrower-wales defects, G Rajasekaran and A Parashar, DIAMOND AND RELATED MATERIALS, 74, 90-99 (2017). (DOI: 10.1016/j.diamond.2017.02.015) abstract

Micromechanical analyses of the effect of rubber size and content on sand-rubber mixtures at the critical state, JCL Perez and CY Kwok and K Senetakis, GEOTEXTILES AND GEOMEMBRANES, 45, 81-97 (2017). (DOI: 10.1016/j.geotexmem.2016.11.005) abstract

Carbon Nanotube Length Governs the Viscoelasticity and Permeability of Buckypaper, Z Shen and M Roding and M Kroger and Y Li, POLYMERS, 9, 115 (2017). (DOI: 10.3390/polym9040115) abstract

Mechanical Performance of Graphene-Based Artificial Nacres under Impact Loads: A Coarse-Grained Molecular Dynamic Study, N Liu and R Pidaparti and XQ Wang, POLYMERS, 9, 134 (2017). (DOI: 10.3390/polym9040134) abstract

Atomistic simulation of crack propagation in single crystal tungsten under cyclic loading, XT Shu and SF Xiao and HQ Deng and L Ma and WY Hu, JOURNAL OF MATERIALS RESEARCH, 32, 1474-1483 (2017). (DOI: 10.1557/jmr.2017.114) abstract

Molecular dynamics approach for crystal structures of methane A and B, CG Galvan and JM Cabrera-Trujillo and IJ Hernandez-Hernandez and LA Perez, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 28, 1750048 (2017). (DOI: 10.1142/S0129183117500486) abstract

Molecular dynamics simulations of the surface tension of oxygen- supersaturated water, S Jain and L Qiao, AIP ADVANCES, 7, 045001 (2017). (DOI: 10.1063/1.4979662) abstract

Thermal resistance of twist boundaries in silicon nanowires by nonequilibrium molecular dynamics, JK Bohrer and K Schroer and L Brendel and DE Wolf, AIP ADVANCES, 7, 045105 (2017). (DOI: 10.1063/1.4979982) abstract

PyCGTOOL: Automated Generation of Coarse-Grained Molecular Dynamics Models from Atomistic Trajectories, JA Graham and JW Essex and S Khalid, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 57, 650-656 (2017). (DOI: 10.1021/acs.jcim.7b00096) abstract

The effect of alkyl chain length on material properties of fatty-acid- functionalized amidoamine-epoxy systems, A Srikanth and J Vergara and G Palmese and CF Abrams, EUROPEAN POLYMER JOURNAL, 89, 1-12 (2017). (DOI: 10.1016/j.eurpolymj.2017.01.037) abstract

Atomistic Modeling-Based Design of Novel Materials, D Holec and LC Zhou and H Riedl and CM Koller and PH Mayrhofer and M Friak and M Sob and F Kormann and J Neugebauer and D Music and MA Hartmann and FD Fischer, ADVANCED ENGINEERING MATERIALS, 19, UNSP 1600688 (2017). (DOI: 10.1002/adem.201600688) abstract

Prediction of the self-diffusion coefficients in aqueous KCl solution using molecular dynamics: A comparative study of two force fields, MA Esmaeilbeig and S Movahedirad, KOREAN JOURNAL OF CHEMICAL ENGINEERING, 34, 977-986 (2017). (DOI: 10.1007/s11814-016-0367-0) abstract

Migration and nucleation of helium atoms at (110) twist grain boundaries in tungsten, YX Feng and JX Shang and GH Lu, JOURNAL OF NUCLEAR MATERIALS, 487, 200-209 (2017). (DOI: 10.1016/j.jnucmat.2017.01.045) abstract

Comparative study of displacement cascades simulated with 'magnetic' potentials and Mendelev-type potential in alpha-Fe, C Gao and DF Tian and MS Li and DZ Qian, JOURNAL OF NUCLEAR MATERIALS, 487, 167-173 (2017). (DOI: 10.1016/j.jnucmat.2017.01.039) abstract

Strong trapping and slow diffusion of helium in a tungsten grain boundary, XX Wang and LL Niu and SQ Wang, JOURNAL OF NUCLEAR MATERIALS, 487, 158-166 (2017). (DOI: 10.1016/j.jnucmat.2017.02.010) abstract

Impurity stabilization of nanocrystalline grains in pulsed laser deposited tantalum, OK Donaldson and WB Wang and K Hattar and JR Trelewicz, JOURNAL OF MATERIALS RESEARCH, 32, 1351-1360 (2017). (DOI: 10.1557/jmr.2017.68) abstract

Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates, MC Small and AH Aytenfisu and FY Lin and XB He and AD MacKerell, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 31, 349-363 (2017). (DOI: 10.1007/s10822-017-0010-0) abstract

Single-chain behavior of poly(3-hexylthiophene), M Ivanov and J Gross and W Janke, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 226, 667-681 (2017). (DOI: 10.1140/epjst/e2016-60348-7) abstract

Effect of Nanoparticles on Spontaneous Imbibition of Water into Ultraconfined Reservoir Capillary by Molecular Dynamics Simulation, X Wang and SB Xiao and ZL Zhang and JY He, ENERGIES, 10, 506 (2017). (DOI: 10.3390/en10040506) abstract

Influence of temperature and local structure on the shear-coupled grain boundary migration, L Zhang and C Lu and G Michal and K Tieu and X Zhao and GY Deng, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 254, UNSP 1600477 (2017). (DOI: 10.1002/pssb.201600477) abstract

The effect of X-ray irradiation on formation and decay of the incommensurate phase in TlInS2 crystals, AV Nikolaienko and OS Zloi and MV Isaiev and YP Gololobov and NA Borovoy, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 254, UNSP 1600340 (2017). (DOI: 10.1002/pssb.201600340) abstract

Heterogeneous Pyrolysis: A Route for Epitaxial Growth of hBN Atomic Layers on Copper Using Separate Boron and Nitrogen Precursors, G Siegel and CV Ciobanu and B Narayanan and M Snure and SC Badescu, NANO LETTERS, 17, 2404-2413 (2017). (DOI: 10.1021/acs.nanolett.6b05409) abstract

Phononic Origins of Friction in Carbon Nanotube Oscillators, MVD Prasad and B Bhattacharya, NANO LETTERS, 17, 2131-2137 (2017). (DOI: 10.1021/acs.nanolett.6b04310) abstract

Atomistic study of hydrogen embrittlement of grain boundaries in nickel: I. Fracture, A Tehranchi and WA Curtin, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 101, 150-165 (2017). (DOI: 10.1016/j.jmps.2017.01.020) abstract

Mechanical properties of copper octet-truss nanolattices, ZZ He and FC Wang and YB Zhu and HA Wu and HS Park, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 101, 133-149 (2017). (DOI: 10.1016/j.jmps.2017.01.019) abstract

Debye-Waller coefficient of heavily deformed nanocrystalline iron, P Scardi and L Rebuffi and M Abdellatief and A Flor and A Leonardi, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 50, 508-518 (2017). (DOI: 10.1107/S160057671700022X) abstract

Molecular dynamics simulation of wetting behaviors of Li on W surfaces, XG Sun and SF Xiao and HQ Deng and WY Hu, FUSION ENGINEERING AND DESIGN, 117, 188-193 (2017). (DOI: 10.1016/j.fusengdes.2016.06.037) abstract

Understanding the Low Cycle Fatigue Behavior of Single Crystal Cu at the Nano-scale: A Molecular Dynamics Study, J Veerababu and S Goyal and R Sandhya and K Laha, TRANSACTIONS OF THE INDIAN INSTITUTE OF METALS, 70, 867-874 (2017). (DOI: 10.1007/s12666-017-1066-1) abstract

On the growth mechanism of nanoparticles in plasma during pulsed laser ablation in liquids, F Taccogna and M Dell'Aglio and M Rutigliano and G Valenza and A De Giacomo, PLASMA SOURCES SCIENCE & TECHNOLOGY, 26, 045002 (2017). (DOI: 10.1088/1361-6595/aa595b) abstract

Study of crater formation and its characteristics due to impact of a cluster projectile on a metal surface by molecular dynamics approach, SK Naspoori and KK Kammara and R Kumar, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 396, 34-42 (2017). (DOI: 10.1016/j.nimb.2017.02.009) abstract

Nanocrystal Dissolution Kinetics and Solubility Increase Prediction from Molecular Dynamics: The Case of alpha-, beta-, and gamma-Glycine, C Parks and A Koswara and HH Tung and NK Nere and S Bordawekar and ZK Nagy and D Ramkrishna, MOLECULAR PHARMACEUTICS, 14, 1023-1032 (2017). (DOI: 10.1021/acs.molpharmaceut6b00882) abstract

Nanoindentation of ZrO2 and ZrO2/Zr systems by molecular dynamics simulation, ZZ Lu and A Chernatynskiy and MJ Noordhoek and SB Sinnott and SR Phillpot, JOURNAL OF NUCLEAR MATERIALS, 486, 250-266 (2017). (DOI: 10.1016/j.jnucmat.2017.01.022) abstract

Modeling the thermal poling of glasses using molecular dynamics. Part 1: Effects on glass structure, A Tandia and M Reveil and KD Vargheese and J Luo and JC Mauro and P Clancy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 461, 98-103 (2017). (DOI: 10.1016/j.jnoncrysol.2017.01.045) abstract

Morphology and mechanical properties of nanocrystalline Cu/Ag alloy, A Li and I Szlufarska, JOURNAL OF MATERIALS SCIENCE, 52, 4555-4567 (2017). (DOI: 10.1007/s10853-016-0700-3) abstract

Graphene-like monolayer low-buckled honeycomb germanium film, YZ He and HB Luo and H Li and YW Sui and FX Wei and QK Meng and WM Yang and JQ Qi, JOURNAL OF CRYSTAL GROWTH, 463, 187-193 (2017). (DOI: 10.1016/j.jcrysgro.2017.02.022) abstract

Generalized interfacial fault energies, CD Barrett and H El Kadiri and R Moser, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 110, 106-112 (2017). (DOI: 10.1016/j.ijsolstr.2017.01.036) abstract

Hydrogen Embrittlement of Steels: Vacancy Induced Damage and Nano- Voiding Mechanisms, T Neeraj and R Srinivasan, CORROSION, 73, 437-447 (2017). (DOI: 10.5006/2224) abstract

A network model to assess base-filter combinations, T Shire and C O'Sullivan, COMPUTERS AND GEOTECHNICS, 84, 117-128 (2017). (DOI: 10.1016/j.compgeo.2016.11.014) abstract

Crystal-melt kinetic coefficients of Ni3Al, R Ramakrishnan and R Sankarasubramanian, ACTA MATERIALIA, 127, 25-32 (2017). (DOI: 10.1016/j.actamat.2017.01.009) abstract

Thermodynamic Modeling of Ag-Ni System Combining Experiments and Molecular Dynamic Simulation, VB Rajkumar and SW Chen, JOURNAL OF ELECTRONIC MATERIALS, 46, 2282-2289 (2017). (DOI: 10.1007/s11664-016-5246-2) abstract

Error correction in multi-fidelity molecular dynamics simulations using functional uncertainty quantification, ST Reeve and A Strachan, JOURNAL OF COMPUTATIONAL PHYSICS, 334, 207-220 (2017). (DOI: 10.1016/j.jcp.2016.12.039) abstract

Modeling electrokinetic flows by consistent implicit incompressible smoothed particle hydrodynamics, WX Pan and K Kim and M Perego and AM Tartakovsky and ML Parks, JOURNAL OF COMPUTATIONAL PHYSICS, 334, 125-144 (2017). (DOI: 10.1016/J.Jcp.2016.12.042) abstract

AGGREGATES: Finding Structures in Simulation Results of Solutions, CES Bernardes, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 753-765 (2017). (DOI: 10.1002/jcc.24735) abstract

An atomistic insight into the fracture behavior of bicrystal aluminum containing twist grain boundaries, S Chandra and NN Kumar and MK Samal and VM Chavan and S Raghunathan, COMPUTATIONAL MATERIALS SCIENCE, 130, 268-281 (2017). (DOI: 10.1016/j.commatsci.2017.01.023) abstract

Modeling material interfaces with hybrid adhesion method, NT Brown and JM Qu and E Martinez, COMPUTATIONAL MATERIALS SCIENCE, 130, 204-213 (2017). (DOI: 10.1016/j.commatsci.2017.01.010) abstract

Atomistic simulation of the tension/compression response of textured nanocrystalline HCP Zr, G Bertolino and M Ruda and R Pasianot and D Farkas, COMPUTATIONAL MATERIALS SCIENCE, 130, 172-182 (2017). (DOI: 10.1016/j.commatsci.2016.12.038) abstract

Atomistic description of coupled thermal-mechanical stresses on a gold/HOPG nanocontact, G Brunetto and A Martini, COMPUTATIONAL MATERIALS SCIENCE, 130, 165-171 (2017). (DOI: 10.1016/j.commatsci.2016.12.027) abstract

Stress wave propagation in Boron-Nitride nanotubes, PK Patra and RC Batra, COMPUTATIONAL MATERIALS SCIENCE, 130, 144-151 (2017). (DOI: 10.1016/j.commatsci.2017.01.008) abstract

Phase transformations, detwinning and superelasticity of shape-memory NiTi from MEAM with practical capability, M Muralles and SD Park and SY Kim and B Lee, COMPUTATIONAL MATERIALS SCIENCE, 130, 138-143 (2017). (DOI: 10.1016/j.commatsci.2017.01.015) abstract

Finite size effects on a core-shell model of barium titanate, LGV Goncalves and JP Rino, COMPUTATIONAL MATERIALS SCIENCE, 130, 98-102 (2017). (DOI: 10.1016/j.commatsci.2017.01.004) abstract

A molecular dynamic simulation on the factors influencing the fluidity of molten coke ash during alkalization with K(2)0 and Na(2)0, KJ Li and R Khanna and M Bouhadja and JL Zhang and ZJ Liu and BX Su and TJ Yang and V Sahajwall and CV Singh and M Barati, CHEMICAL ENGINEERING JOURNAL, 313, 1184-1193 (2017). (DOI: 10.1016/j.cej.2016.11.011) abstract

Formation of a disordered region at the grain boundary during migration with He atoms, SY Hu and Y Yu and WS Yuan and YH Wang and XL Shu and GD Lu, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 60, 047021 (2017). (DOI: 10.1007/s11433-016-0424-9) abstract

Slip-activated surface creep with room-temperature super-elongation in metallic nanocrystals, L Zhong and F Sansoz and Y He and CM Wang and Z Zhang and SX Mao, NATURE MATERIALS, 16, 439-+ (2017). (DOI: 10.1038/NMAT4813) abstract

Segregation formation, thermal and electronic properties of ternary cubic CdZnTe clusters: MD simulations and DFT calculations, M Kurban and S Erkoc, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 88, 243-251 (2017). (DOI: 10.1016/j.physe.2017.01.017) abstract

Atomistic simulation of the thermal conductivity in amorphous SiO2 matrix/Ge nanocrystal composites, VV Kuryliuk and OA Korotchenkov, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 88, 228-236 (2017). (DOI: 10.1016/j.physe.2017.01.021) abstract

Multiscale molecular simulations of the formation and structure of polyamide membranes created by interfacial polymerization, J Muscatello and EA Muller and AA Mostofi and AP Sutton, JOURNAL OF MEMBRANE SCIENCE, 527, 180-190 (2017). (DOI: 10.1016/j.memsci.2016.11.024) abstract

Molecular dynamics simulation of AlN thin films under nanoindentation, HG Xiang and HT Li and T Fu and YB Zhao and C Huang and G Zhang and XH Peng, CERAMICS INTERNATIONAL, 43, 4068-4075 (2017). (DOI: 10.1016/j.ceramint.2016.11.218) abstract

Direct anharmonic correction method by molecular dynamics, ZL Liu and R Li and XL Zhang and N Qu and LC Cai, COMPUTER PHYSICS COMMUNICATIONS, 213, 122-129 (2017). (DOI: 10.1016/j.cpc.2016.12.017) abstract

Simulating the superheating of nanomaterials due to latent heat release in surface reconstruction, A Singh and EB Tadmor, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 107, 792-804 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2016.11.070) abstract

Impacts of potential models on calculating the thermal conductivity of graphene using non-equilibrium molecular dynamics simulations, C Si and XD Wang and Z Fan and ZH Feng and BY Cao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 107, 450-460 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2016.11.065) abstract

ReaxFF study on nitrogen-transfer mechanism in the oxidation process of lignite, YY Li and GY Li and H Zhang and LP Wang and AQ Li and YH Liang, FUEL, 193, 331-342 (2017). (DOI: 10.1016/j.fuel.2016.12.081) abstract

Understanding thermal conductance across multi-wall carbon nanotube contacts: Role of nanotube curvature, V Varshney and J Lee and DY Li and JS Brown and BL Farmer and AA Voevodin and AK Roy, CARBON, 114, 15-22 (2017). (DOI: 10.1016/j.carbon.2016.11.056) abstract

Deformation mode transitions in amorphous-Cu45Zr55/crystalline-Cu multilayers, C Sterwerf and T Kaub and C Deng and GB Thompson and L Li, THIN SOLID FILMS, 626, 184-189 (2017). (DOI: 10.1016/j.tsf.2017.02.035) abstract

Characterization of silicon surface elastic constants based on different interatomic potentials, HN Pishkenari and S Rezaei, THIN SOLID FILMS, 626, 104-109 (2017). (DOI: 10.1016/j.tsf.2017.02.008) abstract

Full quantification of frequency-dependent interfacial thermal conductance contributed by two- and three-phonon scattering processes from nonequilibrium molecular dynamics simulations, YG Zhou and M Hu, PHYSICAL REVIEW B, 95, 115313 (2017). (DOI: 10.1103/PhysRevB.95.115313) abstract

Computational Modeling for the Ag Nanoparticle Coalescence Process: A Case of Surface Plasmon Resonance, GM Faccin and MA San-Miguel and J Andres and E Longo and EZ da Silva, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 7030-7036 (2017). (DOI: 10.1021/acs.jpcc.7b00769) abstract

Exploring Rutile (110) and Anatase (101) TiO2 Water Interfaces by Reactive Force-Field Simulations, Z Futera and NJ English, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 6701-6711 (2017). (DOI: 10.1021/acs.jpcc.6b12803) abstract

Molecular Dynamics Simulations of Water Confined in Calcite Slit Pores: An NMR Spin Relaxation and Hydrogen Bond Analysis, SM Mutisya and A Kirch and JM de Almeida and VM Sanchez and CR Miranda, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 6674-6684 (2017). (DOI: 10.1021/acs.jpcc.6b12412) abstract

Complex Ion Dynamics in Carbonate Lithium-Ion Battery Electrolytes, MT Ong and H Bhatia and AG Gyulassy and EW Draeger and V Pascucci and PT Bremer and V Lordi and JE Pask, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 6589-6595 (2017). (DOI: 10.1021/acs.jpcc.7b02006) abstract

Explosion Study of Nitromethane Confined in Carbon Nanotube Nanocontainer via Reactive Molecular Dynamics, JH Lee and JC Kim and WC Jeon and SG Cho and SK Kwak, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 6415-6423 (2017). (DOI: 10.1021/acs.jpcc.6b11757) abstract

Irreversibility transition of colloidal polycrystals under cyclic deformation, PK Jana and MJ Alava and S Zapperi, SCIENTIFIC REPORTS, 7, 45550 (2017). (DOI: 10.1038/srep45550) abstract

Effect of material flexibility on the thermodynamics and kinetics of hydrophobically induced evaporation of water, YE Altabet and A Haji- Akbari and PG Debenedetti, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, E2548-E2555 (2017). (DOI: 10.1073/pnas.1620335114) abstract

Computational investigation of surface freezing in a molecular model of water, A Haji-Akbari and PG Debenedetti, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 114, 3316-3321 (2017). (DOI: 10.1073/pnas.1620999114) abstract

Thermal Transport in Supported Graphene: Substrate Effects on Collective Excitations, A France-Lanord and P Soukiassian and C Glattli and E Wimmer, PHYSICAL REVIEW APPLIED, 7, 034030 (2017). (DOI: 10.1103/PhysRevApplied.7.034030) abstract

Corrugated graphene layers for sea water desalination using capacitive deionization, M Dahanayaka and B Liu and ZQ Hu and Z Chen and AWK Law and K Zhou, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 8552-8562 (2017). (DOI: 10.1039/c7cp00389g) abstract

Phase transformation in two-dimensional crystalline silica under compressive loading, J Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 8478-8484 (2017). (DOI: 10.1039/c7cp00273d) abstract

Negative Poisson's ratio in rippled graphene, HS Qin and Y Sun and JZ Liu and MJ Li and YL Liu, NANOSCALE, 9, 4135-4142 (2017). (DOI: 10.1039/c6nr07911c) abstract

Janus Gold Nanoparticles from Nanodroplets of Alkyl Thiols: A Molecular Dynamics Study, D Bhandary and V Valechi and MNDS Cordeiro and JK Singh, LANGMUIR, 33, 3056-3067 (2017). (DOI: 10.1021/acs.langmuir.6b04680) abstract

Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids, S Naserifar and DJ Brooks and WA Goddard and V Cvicek, JOURNAL OF CHEMICAL PHYSICS, 146, 124117 (2017). (DOI: 10.1063/1.4978891) abstract

How closely do many-body potentials describe the structure and dynamics of Cu-Zr glass-forming alloy?, KN Lad and N Jakse and A Pasturel, JOURNAL OF CHEMICAL PHYSICS, 146, 124502 (2017). (DOI: 10.1063/1.4979125) abstract

Heat transfer at the convex fluid-solid interface, A Dinler, JOURNAL OF APPLIED PHYSICS, 121, 124302 (2017). (DOI: 10.1063/1.4978915) abstract

A three-dimensional polyhedral unit model for grain boundary structure in fcc metals, AD Banadaki and S Patala, NPJ COMPUTATIONAL MATERIALS, 3, UNSP 13 (2017). (DOI: 10.1038/s41524-017-0016-0) abstract

Joining of graphene flakes by low energy N ion beam irradiation, X Wu and HY Zhao and JY Pei and D Yan, APPLIED PHYSICS LETTERS, 110, 133102 (2017). (DOI: 10.1063/1.4979166) abstract

Optimizing isotope substitution in graphene for thermal conductivity minimization by genetic algorithm driven molecular simulations, M Davies and B Ganapathysubramanian and G Balasubramanian, APPLIED PHYSICS LETTERS, 110, 133107 (2017). (DOI: 10.1063/1.4979315) abstract

Collapse of superhydrophobicity on nanopillared surfaces, M Amabili and A Giacomello and S Meloni and CM Casciola, PHYSICAL REVIEW FLUIDS, 2, 034202 (2017). (DOI: 10.1103/PhysRevFluids.2.034202) abstract

Morphologies of spherical polyampholyte brushes: Effects of counterion valence and charged monomer sequence, QQ Cao and H You, POLYMER, 113, 233-246 (2017). (DOI: 10.1016/j.polymer.2017.02.062) abstract

Unveiling the impact of nanoparticle size dispersity on the behavior of polymer nanocomposites, JJ Burgos-Marmol and A Patti, POLYMER, 113, 92-104 (2017). (DOI: 10.1016/j.polymer.2017.01.081) abstract

Molecular Simulation Study of Montmorillonite in Contact with Variably Wet Supercritical Carbon Dioxide, A Kadoura and AKN Nair and SY Sun, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 6199-6208 (2017). (DOI: 10.1021/acs.jpcc.7b01027) abstract

Molecular Simulation and Experimental Characterization of Ionic-Liquid- Based Cosolvent Extraction Solvents, SRP Bandlamudi and MJ Cooney and GL Martin and KM Benjamin, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 56, 3040-3048 (2017). (DOI: 10.1021/acs.iecr.6b03931) abstract

The Thermodynamics of Restoring Underwater Superhydrophobicity, PR Jones and AT Kirn and YD Ma and DT Rich and NA Patankar, LANGMUIR, 33, 2911-2919 (2017). (DOI: 10.1021/acs.langmuir.6b04432) abstract

Transient inhomogeneous flow patterns in supercooled liquids under shear, I Fuereder and P Ilg, SOFT MATTER, 13, 2192-2200 (2017). (DOI: 10.1039/c7sm00178a) abstract

Controlled propulsion and separation of helical particles at the nanoscale, MMT Alcanzare and V Thakore and STT Ollila and M Karttunen and T Ala-Nissila, SOFT MATTER, 13, 2148-2154 (2017). (DOI: 10.1039/c6sm02437h) abstract

Computational study of phononic resonators and waveguides in monolayer transition metal dichalcogenides, A Konstantopoulou and AP Sgouros and MM Sigalas, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 8082-8090 (2017). (DOI: 10.1039/c7cp00155j) abstract

Graphene flakes obtained by local electro-exfoliation of graphite with a STM tip, C Rubio-Verdu and G Saenz-Arce and J Martinez-Asencio and DC Milan and M Moaied and JJ Palacios and MJ Caturla and C Untiedt, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 8061-8068 (2017). (DOI: 10.1039/c6cp07236d) abstract

Temperature dependence of ion diffusion coefficients in NaCl electrolyte confined within graphene nanochannels, J Kong and Z Bo and HC Yang and JY Yang and XR Shuai and JH Yan and KF Cen, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 7678-7688 (2017). (DOI: 10.1039/c6cp08752c) abstract

Formation of coffee-stain patterns at the nanoscale: The role of nanoparticle solubility and solvent evaporation rate, JG Zhang and J Milzetti and F Leroy and F Muller-Plathe, JOURNAL OF CHEMICAL PHYSICS, 146, 114503 (2017). (DOI: 10.1063/1.4978284) abstract

Wetting at the nanoscale: A molecular dynamics study, M Khalkhali and N Kazemi and H Zhang and QX Liu, JOURNAL OF CHEMICAL PHYSICS, 146, 114704 (2017). (DOI: 10.1063/1.4978497) abstract

Calculating free energies of organic molecules on insulating substrates, J Gaberle and DZ Gao and AL Shluger, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 8, 667-674 (2017). (DOI: 10.3762/bjnano.8.71) abstract

Loading-path dependent deformation of nanocrystalline Ta under single- and double-shock, and quasi-isentropic compression, MX Tang and JC E and L Wang and SN Luo, JOURNAL OF APPLIED PHYSICS, 121, 115901 (2017). (DOI: 10.1063/1.4978359) abstract

Cation ordering and oxygen transport behaviour in Sr1-3x/2LaxTiO3 perovskites, PCM Fossati and RW Grimes, JOURNAL OF MATERIALS CHEMISTRY A, 5, 5321-5331 (2017). (DOI: 10.1039/c6ta10274c) abstract

Microwave reduction of graphene oxide rationalized by reactive molecular dynamics, VV Chaban and OV Prezhdo, NANOSCALE, 9, 4024-4033 (2017). (DOI: 10.1039/c7nr00341b) abstract

Negative Poisson's ratio in graphene oxide, J Wan and JW Jiang and HS Park, NANOSCALE, 9, 4007-4012 (2017). (DOI: 10.1039/c6nr08657h) abstract

Phase transition and mechanical properties of tungsten nanomaterials from molecular dynamic simulation, L Chen and JL Fan and HR Gong, JOURNAL OF NANOPARTICLE RESEARCH, 19, 118 (2017). (DOI: 10.1007/s11051-017-3812-z) abstract

Friction of atomically stepped surfaces, RJ Dikken and BJ Thijsse and L Nicola, PHYSICAL REVIEW B, 95, 104106 (2017). (DOI: 10.1103/PhysRevB.95.104106) abstract

Localized vibrational modes in diamond, RT Murzaev and DV Bachurin and EA Korznikova and SV Dmitriev, PHYSICS LETTERS A, 381, 1003-1008 (2017). (DOI: 10.1016/j.physleta.2017.01.014) abstract

The best features of diamond nanothread for nanofibre applications, HF Zhan and G Zhang and VBC Tan and YT Gu, NATURE COMMUNICATIONS, 8, 14863 (2017). (DOI: 10.1038/ncomms14863) abstract

Mechanochemical Kinetics in Elastomeric Polymer Networks: Heterogeneity of Local Forces Results in Nonexponential Kinetics, R Adhikari and DE Makarov, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 2359-2365 (2017). (DOI: 10.1021/acsjpcb.6b12758) abstract

Intermolecular Forces between Nanolayers of Crystalline Calcium- Silicate-Hydrates in Aqueous Medium, S Masoumi and H Valipour and MJA Qomi, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 5565-5572 (2017). (DOI: 10.1021/acsjpcc.6b10735) abstract

Superfast assembly and synthesis of gold nanostructures using nanosecond low-temperature compression via magnetic pulsed power, BS Li and KF Bian and JMD Lane and KM Salerno and GS Grest and T Ao and R Hickman and J Wise and ZW Wang and HY Fan, NATURE COMMUNICATIONS, 8, 14778 (2017). (DOI: 10.1038/ncomms14778) abstract

Conformational Fluctuations of Polymers in a Melt Associated with Glass Transition, N Iwaoka and H Takano, JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 86, 035002 (2017). (DOI: 10.7566/JPSJ.86.035002) abstract

Alkyl-Cyclens as Effective Sulfur- and Phosphorus-Free Friction Modifiers for Boundary Lubrication, M Desanker and XL He and J Lu and PZ Liu and DB Pickens and M Delferro and TJ Marks and YW Chung and QJ Wang, ACS APPLIED MATERIALS & INTERFACES, 9, 9118-9125 (2017). (DOI: 10.1021/acsami.6b15608) abstract

Cuckoo searching optimal composition of multicomponent alloys by molecular simulations, A Sharma and R Singh and PK Liaw and G Balasubramanian, SCRIPTA MATERIALIA, 130, 292-296 (2017). (DOI: 10.1016/j.scriptamat.2016.12.022) abstract

Size and strain rate effects in metallic samples of confined volumes: Dislocation length distribution, GZ Voyiadjis and M Yaghoobi, SCRIPTA MATERIALIA, 130, 182-186 (2017). (DOI: 10.1016/j.scriptamat.2016.12.001) abstract

Formation of ordered and disordered interfacial films in immiscible metal alloys, ZL Pan and TJ Rupert, SCRIPTA MATERIALIA, 130, 91-95 (2017). (DOI: 10.1016/j.scriptamat.2016.11.025) abstract

On the origin of the anomalous compliance of dealloying-derived nanoporous gold, BND Ngo and B Roschning and K Albe and J Weissmuller and J Markmann, SCRIPTA MATERIALIA, 130, 74-77 (2017). (DOI: 10.1016/j.scriptamat.2016.11.006) abstract

Anti-thermal mobility in the Sigma 3 111 60 degrees 1185 grain boundary in nickel: Mechanism and computational considerations, J Humberson and EA Holm, SCRIPTA MATERIALIA, 130, 1-6 (2017). (DOI: 10.1016/j.scriptamat.2016.10.032) abstract

A fast mollified impulse method for biomolecular atomistic simulations, L Fath and M Hochbruck and CV Singh, JOURNAL OF COMPUTATIONAL PHYSICS, 333, 180-198 (2017). (DOI: 10.1016/j.jcp.2016.12.024) abstract

Predictive coarse-graining, M Schoberl and N Zabaras and PS Koutsourelakis, JOURNAL OF COMPUTATIONAL PHYSICS, 333, 49-77 (2017). (DOI: 10.1016/j.jcp.2016.10.073) abstract

Molecular dynamics simulations of cesium adsorption on illite nanoparticles, LN Lammers and IC Bourg and M Okumura and K Kolluri and G Sposito and M Machida, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 490, 608-620 (2017). (DOI: 10.1016/j.jcis.2016.11.084) abstract

Molecular dynamics simulation on the micro-structural evolution in heat-affected zone during the preparation of bulk metallic glasses with selective laser melting, S Guo and M Wang and Z Zhao and YY Zhang and X Lin and WD Huang, JOURNAL OF ALLOYS AND COMPOUNDS, 697, 443-449 (2017). (DOI: 10.1016/j.jallcom.2016.11.393) abstract

Photo-regeneration of severed gel with iniferter-mediated photo- growth, A Singh and O Kuksenok and JA Johnson and AC Balazs, SOFT MATTER, 13, 1978-1987 (2017). (DOI: 10.1039/c6sm02625g) abstract

Does fragility of glass formation determine the strength of T-g-nanoconfinement effects?, JH Mangalara and MD Marvin and NR Wiener and ME Mackura and DS Simmons, JOURNAL OF CHEMICAL PHYSICS, 146, 104902 (2017). (DOI: 10.1063/1.4976521) abstract

Acetonitrile cluster solvation in a cryogenic ethane-methane-propane liquid: Implications for Titan lake chemistry, LR Corrales and TD Yi and SK Trumbo and D Shalloway and JI Lunine and DA Usher, JOURNAL OF CHEMICAL PHYSICS, 146, 104308 (2017). (DOI: 10.1063/1.4978395) abstract

Spall strength of liquid copper and accuracy of the acoustic method, Y Cai and HA Wu and SN Luo, JOURNAL OF APPLIED PHYSICS, 121, 105901 (2017). (DOI: 10.1063/1.4978251) abstract

Glassy dynamics of nanoparticles in semiflexible ring polymer nanocomposite melts, XL Zhou and YW Jiang and ZY Deng and LX Zhang, SCIENTIFIC REPORTS, 7, 44325 (2017). (DOI: 10.1038/srep44325) abstract

Tensile and compressive behaviors of prestrained single-layer black phosphorus: a molecular dynamics study, LL Li and C Feng and J Yang, NANOSCALE, 9, 3609-3619 (2017). (DOI: 10.1039/c6nr09763d) abstract

Plurality of inherent states in equiatomic solid solutions, MJ Demkowicz, PHYSICAL REVIEW B, 95, 094108 (2017). (DOI: 10.1103/PhysRevB.95.094108) abstract

Physisorption Mechanism of Solvated Polysulfide Chains on Graphene Oxides with Varied Functional Groups, AM Dive and MK Song and S Banerjee, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 5089-5098 (2017). (DOI: 10.1021/acs.jpcc.6b12468) abstract

Initial Decay Mechanism of the Heated CL-20/HMX Cocrystal: A Case of the Cocrystal Mediating the Thermal Stability of the Two Pure Components, XG Xue and Y Ma and Q Zeng and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 4899-4908 (2017). (DOI: 10.1021/acs.jpcc.7b00698) abstract

Influence of Hofmeister Ions on the Structure of Proline-Based Peptide Models: A Combined Experimental and Molecular Modeling Study, A Brohl and B Albrecht and Y Zhang and E Maginn and R Giernoth, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 2062-2072 (2017). (DOI: 10.1021/acs.jpcb.6b12465) abstract

Effects of Defects on the Mechanical Properties of Kinked Silicon Nanowires, Y Chen and C Zhang and LY Li and CC Tuan and X Chen and J Gao and YB He and CP Wong, NANOSCALE RESEARCH LETTERS, 12, 185 (2017). (DOI: 10.1186/s11671-017-1970-7) abstract

Transferable Reactive Force Fields: Extensions of ReaxFF-lg to Nitromethane, JP Larentzos and BM Rice, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 2001-2013 (2017). (DOI: 10.1021/acs.jpca.6b11761) abstract

Strain Compensation in Single ZnSe/CdSe Quantum Wells: Analytical Model and Experimental Evidence, T Rieger and T Riedl and E Neumann and D Grutzmacher and JKN Lindner and A Pawlis, ACS APPLIED MATERIALS & INTERFACES, 9, 8371-8377 (2017). (DOI: 10.1021/acsami.6b15824) abstract

Lateral and flexural phonon thermal transport in graphene and stanene bilayers, Y Hong and CQ Zhu and MG Ju and JC Zhang and XC Zeng, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 6554-6562 (2017). (DOI: 10.1039/c6cp08276a) abstract

Beyond histograms: Efficiently estimating radial distribution functions via spectral Monte Carlo, PN Patrone and TW Rosch, JOURNAL OF CHEMICAL PHYSICS, 146, 094107 (2017). (DOI: 10.1063/1.4977516) abstract

Structural investigation of room-temperature ionic liquids and high- temperature ionic melts using triplet correlation functions, D Dhabal and A Gupta and HK Kashyap, JOURNAL OF CHEMICAL PHYSICS, 146, 094503 (2017). (DOI: 10.1063/1.4976305) abstract

How strongly do hydrogen and water molecules stick to carbon nanomaterials?, YS Al-Hamdani and D Alfe and A Michaelides, JOURNAL OF CHEMICAL PHYSICS, 146, 094701 (2017). (DOI: 10.1063/1.4977180) abstract

Regimes of electrostatic collapse of a highly charged polyelectrolyte in a poor solvent, AM Tom and S Vemparala and R Rajesh and NV Brilliantov, SOFT MATTER, 13, 1862-1872 (2017). (DOI: 10.1039/c6sm02152b) abstract

Phonon thermal properties of graphene on h-BN from molecular dynamics simulations, JH Zou and BY Cao, APPLIED PHYSICS LETTERS, 110, 103106 (2017). (DOI: 10.1063/1.4978434) abstract

Impact of torsion and stretching on the thermal conductivity of polyethylene strands, RC Tu and QW Liao and LP Zeng and ZC Liu and W Liu, APPLIED PHYSICS LETTERS, 110, 101905 (2017). (DOI: 10.1063/1.4978206) abstract

Molecular simulation of electrokinetics of montmorillonite surface coated with hexadecyltrimethylammonium cations, Q Zhao and SE Burns, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 516, 354-361 (2017). (DOI: 10.1016/j.colsurfa.2016.12.049) abstract

Cholesterol impairment contributes to neuroserpin aggregation, C Giampietro and MC Lionetti and G Costantini and F Mutti and S Zapperi and CAM La Porta, SCIENTIFIC REPORTS, 7, 3669 (2017). (DOI: 10.1038/srep43669) abstract

Origin of a Nanoindentation Pop-in Event in Silicon Crystal, R Abram and D Chrobak and R Nowak, PHYSICAL REVIEW LETTERS, 118, 095502 (2017). (DOI: 10.1103/PhysRevLett.118.095502) abstract

Complexation of Polyelectrolyte Micelles with Oppositely Charged Linear Chains, A Kalogirou and LN Gergidis and K Miliou and C Vlahos, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 1982-1991 (2017). (DOI: 10.1021/acs.jpcb.6b12709) abstract

Structural and Transport Properties of Tertiary Ammonium Triflate Ionic Liquids: A Molecular Dynamics Study, AT Nasrabadi and LD Gelb, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 1908-1921 (2017). (DOI: 10.1021/acs.jpcb.6b12418) abstract

Failure Mechanism of Phosphorene by Nanoindentation, ZD Sha and QX Pei and Q Wan and ZS Liu, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 4708-4713 (2017). (DOI: 10.1021/acs.jpcc.6b13071) abstract

Morphology and Growth Mechanisms of Self-Assembled Films on Insulating Substrates: Role of Molecular Flexibility and Entropy, J Gaberle and DZ Gao and AL Shluger and A Amrous and F Bocquet and L Nony and F Para and C Loppacher and S Lamare and F Cherioux, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 4393-4403 (2017). (DOI: 10.1021/acs.jpcc.6b12738) abstract

Self-Diffusion of Surface Defects at Copper-Water Interfaces, SK Natarajan and J Behler, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 4368-4383 (2017). (DOI: 10.1021/acs.jpcc.6h12657) abstract

Transverse discrete breathers in unstrained graphene, E Barani and IP Lobzenko and EA Korznikova and EG Soboleva and SV Dmitriev and K Zhou and AM Marjaneh, EUROPEAN PHYSICAL JOURNAL B, 90, 38 (2017). (DOI: 10.1140/epjb/e2017-70751-2) abstract

Simulating with AcCoRD: Actor-based Communication via Reaction- Diffusion, A Noel and KC Cheung and R Schober and D Makrakis and A Hafid, NANO COMMUNICATION NETWORKS, 11, 44-75 (2017). (DOI: 10.1016/j.nancom.2017.02.002) abstract

Kinetics of Spherical Interface in Crystal Growth, MQ Fu and QL Bi and YJ Lu, CHINESE PHYSICS LETTERS, 34, 048102 (2017). (DOI: 10.1088/0256-307X/34/4/048102) abstract

Thermodynamic Properties of Potassium Oxide (K2O) Nanoparticles by Molecular Dynamics Simulations, V Guder and SS Dalgic, ACTA PHYSICA POLONICA A, 131, 490-494 (2017). (DOI: 10.12693/APhysPolA.131.490) abstract

Peierls barriers of a-type edge and screw dislocations moving on basal and prismatic planes in magnesium, A Ostapovets and O Vatazhuk, LOW TEMPERATURE PHYSICS, 43, 421-427 (2017). (DOI: 10.1063/1.4979363) abstract

Hierarchical multiscale simulations of crystalline beta- octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (beta-HMX): Generalized interpolation material point method simulations of brittle fracture using an elastodamage model derived from molecular dynamics, S Jiang and J Tao and TD Sewell and Z Chen, INTERNATIONAL JOURNAL OF DAMAGE MECHANICS, 26, 293-313 (2017). (DOI: 10.1177/1056789516688747) abstract

Spherically Symmetric Solvent is Sufficient to Explain the LCST Mechanism in Polymer Solutions, S Bharadwaj and PBS Kumar and S Komura and AP Deshpande, MACROMOLECULAR THEORY AND SIMULATIONS, 26, UNSP 1600073 (2017). (DOI: 10.1002/mats.201600073) abstract

Frictional behavior of strained multilayer graphene: Tuning the atomic scale contact area, L Yang and YJ Guo and Q Zhang, DIAMOND AND RELATED MATERIALS, 73, 273-277 (2017). (DOI: 10.1016/j.diamond.2016.10.014) abstract

Effect of copper film catalyst substrate thickness on atomic diffusion time at the initiation of the recrystallization stage: a molecular dynamics study, R Marimpul and I Syuhada and A Rosikhin and T Winata, MATERIALS RESEARCH EXPRESS, 4, 034004 (2017). (DOI: 10.1088/2053-1591/aa6242) abstract

3D Dislocation structure evolution in strontium titanate: Spherical indentation experiments and MD simulations, F Javaid and A Stukowski and K Durst, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 100, 1134-1145 (2017). (DOI: 10.1111/jace.14626) abstract

Temperature and concentration dependence of the physical properties and local structures of molten NaCl-KC1-LiC1 mixtures, XY Lv and AP Dong and YB Dai and J Wang and D Shu and BD Sun, JOURNAL OF MOLECULAR LIQUIDS, 229, 330-338 (2017). (DOI: 10.1016/j.molliq.2016.12.091) abstract

Discrete perturbation theory for Mie potentials, IM Zeron and LA Padilla and F Gamez and J Torres-Arenas and AL Benavides, JOURNAL OF MOLECULAR LIQUIDS, 229, 125-136 (2017). (DOI: 10.1016/j.molliq.2016.12.026) abstract

Strong and ductile nanolaminate composites combining metallic glasses and nanoglasses, ZD Sha and PS Branicio and HP Lee and TE Tay, INTERNATIONAL JOURNAL OF PLASTICITY, 90, 231-241 (2017). (DOI: 10.1016/j.ijplas.2017.01.010) abstract

Effects of solutes on dislocation nucleation from grain boundaries, V Borovikov and MI Mendelev and AH King, INTERNATIONAL JOURNAL OF PLASTICITY, 90, 146-155 (2017). (DOI: 10.1016/j.ijplas.2016.12.009) abstract

Strength of Alkane-Fluid Attraction Determines the Interfacial Orientation of Liquid Alkanes and Their Crystallization through Heterogeneous or Homogeneous Mechanisms, YQ Qiu and V Molinero, CRYSTALS, 7, 86 (2017). (DOI: 10.3390/cryst7030086) abstract

Using Time-Temperature Superposition for Determining Dielectric Loss in Functionalized Polyethylenes, M Misra and SK Kumar, ACS MACRO LETTERS, 6, 200-204 (2017). (DOI: 10.1021/acsmacrolett.6b00978) abstract

Structural Insights into the Glycine Pair Motifs in Type Ill Collagen, B An and SW Chang and C Hoop and J Baum and MJ Buehler and DL Kaplan, ACS BIOMATERIALS SCIENCE & ENGINEERING, 3, 269-278 (2017). (DOI: 10.1021/acsbiomaterials.6b00512) abstract

Investigation of the vibration and buckling of graphynes: A molecular dynamics-based finite element model, S Rouhi and T Pour Reza and B Ramzani and S Mehran, PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE, 231, 1162-1178 (2017). (DOI: 10.1177/0954406216631574) abstract

Physical Deposition Behavior of Charged Amphiphilic Diblock Copolymers: Effect of Charge Distribution and Electric Field, DM Hu and CC Zuo and QQ Cao, POLYMER SCIENCE SERIES A, 59, 253-268 (2017). (DOI: 10.1134/S0965545X1702002X) abstract

Observation of the Korteweg-de Vries soliton in molecular dynamics simulations of a dusty plasma medium, S Kumar and SK Tiwari and A Das, PHYSICS OF PLASMAS, 24, 033711 (2017). (DOI: 10.1063/1.4978779) abstract

Effect of Temperature and Stress on Creep Behavior of Ultrafine Grained Nanocrystalline Ni-3 at% Zr Alloy, M Meraj and S Pal, METALS AND MATERIALS INTERNATIONAL, 23, 272-282 (2017). (DOI: 10.1007/s12540-017-6144-8) abstract

Helical Microfilaments with Alternating Imprinted Intrinsic Curvatures, PES Silva and MH Godinho, MACROMOLECULAR RAPID COMMUNICATIONS, 38, 1600700 (2017). (DOI: 10.1002/marc.201600700) abstract

Simulating Energy Relaxation in Pump-Probe Vibrational Spectroscopy of Hydrogen-Bonded Liquids, R Dettori and M Ceriotti and J Hunger and C Melis and L Colombo and D Donadio, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 1284-1292 (2017). (DOI: 10.1021/acs.jctc.6b01108) abstract

The Theory of Ultra-Coarse-Graining. 3. Coarse-Grained Sites with Rapid Local Equilibrium of Internal States, JF Dama and J Jin and GA Voth, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 1010-1022 (2017). (DOI: 10.1021/acs.jctc.6b01081) abstract

Molecular Dynamics Study of Surface Anisotropy in Ag-60 Cu-40 Alloy at Nanoscale, M Imran and F Hussain and M Rashid and F Kousar and MA Javid and H Ullah and E Ahmad and SA Ahmad, INTERNATIONAL JOURNAL OF THERMOPHYSICS, 38, 46 (2017). (DOI: 10.1007/s10765-016-2177-3) abstract

Modeling propellant-based stimulation of a borehole with peridynamics, R Panchadhara and PA Gordon and ML Parks, INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES, 93, 330-343 (2017). (DOI: 10.1016/j.ijrmms.2017.02.006) abstract

Effect of charge distribution on the electrostatic adsorption of Janus nanoparticles onto charged surface, DM Hu and QQ Cao and CC Zuo, AIP ADVANCES, 7, 035006 (2017). (DOI: 10.1063/1.4978220) abstract

On the ultimate tensile strength of tantalum, EN Hahn and TC Germann and R Ravelo and JE Hammerberg and MA Meyers, ACTA MATERIALIA, 126, 313-328 (2017). (DOI: 10.1016/j.actamat.2016.12.033) abstract

Energy of low angle grain boundaries based on continuum dislocation structure, LC Zhang and YJ Gu and Y Xiang, ACTA MATERIALIA, 126, 11-24 (2017). (DOI: 10.1016/j.actamat.2016.12.035) abstract

Nanoporous Polymer-Infiltrated Nanoparticle Films with Uniform or Graded Porosity via Undersaturated Capillary Rise Infiltration, JL Hor and YJ Jiang and DJ Ring and RA Riggleman and KT Turner and D Lee, ACS NANO, 11, 3229-3236 (2017). (DOI: 10.1021/acsnano.7b00298) abstract

Influence of Tip Geometry on Nanoscratching, IA Alhafez and A Brodyanski and M Kopnarski and HM Urbassek, TRIBOLOGY LETTERS, 65 (2017). (DOI: 10.1007/s11249-016-0804-6) abstract

Self-assembly of knots and links, E Orlandini and G Polles and D Marenduzzo and C Micheletti, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 034003 (2017). (DOI: 10.1088/1742-5468/aa5bb5) abstract

Glycine molecules in ionic liquid based reverse micelles: Investigation of structure and dynamics using molecular dynamics simulations, S Palchowdhury and BL Bhargava, JOURNAL OF MOLECULAR LIQUIDS, 230, 384-394 (2017). (DOI: 10.1016/j.molliq.2017.01.034) abstract

A DFT study on the competition and evolution characteristics between icosahedra and FCC clusters in rapid solidification of liquid Ag, YQ Jiang and DD Wen and P Peng, JOURNAL OF MOLECULAR LIQUIDS, 230, 271-279 (2017). (DOI: 10.1016/j.molliq.2017.01.032) abstract

Investigation of Melting Dynamics of Hafnium Clusters, WC Ng and TL Lim and TL Yoon, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 57, 517-528 (2017). (DOI: 10.1021/acs.jcim.6b00553) abstract

A phenomenological study of yttria-stabilized zirconia at 1300 K with the Green-Kubo formulation and equilibrium molecular dynamics, GV Huerta and A Kelle and S Kabelac, CHEMICAL PHYSICS, 485, 108-117 (2017). (DOI: 10.1016/j.chemphys.2017.01.011) abstract

Enhancing the Lithium Ion Conductivity in Lithium Superionic Conductor (LISICON) Solid Electrolytes through a Mixed Polyanion Effect, Y Deng and C Eames and B Fleutot and R David and JN Chotard and E Suard and C Masquelier and MS Islam, ACS APPLIED MATERIALS & INTERFACES, 9, 7050-7058 (2017). (DOI: 10.1021/acsami.6b14402) abstract

Li-Ion Localization and Energetics as a Function of Anode Structure, NW McNutt and M McDonnell and O Rios and DJ Keffer, ACS APPLIED MATERIALS & INTERFACES, 9, 6988-7002 (2017). (DOI: 10.1021/acsami.6b13748) abstract

A molecular dynamics study of phobic/philic nano-patterning on pool boiling heat transfer, R Diaz and ZX Guo, HEAT AND MASS TRANSFER, 53, 1061-1071 (2017). (DOI: 10.1007/s00231-016-1878-2) abstract

measurements and atomistic molecular dynamics simulations at different humidities, J Seppa and B Reischl and H Sairanen and V Korpelainen and H Husu and M Heinonen and P Raiteri and AL Rohl and K Nordlund and A Lassila, MEASUREMENT SCIENCE AND TECHNOLOGY, 28, 034004 (2017). (DOI: 10.1088/1361-6501/28/3/034004) abstract

Optimized Tersoff empirical potential for germanene, SJ Mandizadeh and G Akhlamadi, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 72, 1-5 (2017). (DOI: 10.1016/j.jmgm.2016.11.009) abstract

Ice Nucleation Efficiency of Hydroxylated Organic Surfaces Is Controlled by Their Structural Fluctuations and Mismatch to Ice, YQ Qiu and N Odendahl and A Hudait and R Mason and AK Bertram and F Paesani and PJ DeMott and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 3052-3064 (2017). (DOI: 10.1021/jacs.61312210) abstract

Formation and properties of water from quartz and hydrogen at high pressure and temperature, Z Futera and X Yong and YM Pan and JS Tse and NJ English, EARTH AND PLANETARY SCIENCE LETTERS, 461, 54-60 (2017). (DOI: 10.1016/j.epsl.2016.12.031) abstract

The Catalytic Effect of Fluoroalcohol Mixtures Depends on Domain Formation, O Holloczki and A Berkessel and J Mars and M Mezger and A Wiebe and SR Waldvogel and B Kirchner, ACS CATALYSIS, 7, 1846-1852 (2017). (DOI: 10.1021/acscatal.6b03090) abstract

Evolution of dislocation mechanisms in single-crystal Cu under shock loading in different directions, A Neogi and N Mitra, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 025013 (2017). (DOI: 10.1088/1361-651X/aa5850) abstract

Kinetics of interstitial defects in alpha-Fe: The effect from uniaxial stress, CW Kang and QY Wang and L Shao, JOURNAL OF NUCLEAR MATERIALS, 485, 159-168 (2017). (DOI: 10.1016/j.jnucmat.2016.12.015) abstract

Atomically Informed Continuum Models for the Elastic Contact Properties of Hollow and Coated Rigid Cylinders at the Nanoscale, L Gorelik and D Mordehai, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 84, 031009 (2017). (DOI: 10.1115/1.4035365) abstract

Atomic-scale strengthening mechanism of dislocation-obstacle interaction in silicon carbide particle-reinforced copper matrix nanocomposites, J Li and B Liu and QH Fang and ZW Huang and YW Liu, CERAMICS INTERNATIONAL, 43, 3839-3846 (2017). (DOI: 10.1016/j.ceramint.2016.12.040) abstract

The yielding transition in amorphous solids under oscillatory shear deformation, P Leishangthem and ADS Parmar and S Sastry, NATURE COMMUNICATIONS, 8, 14653 (2017). (DOI: 10.1038/ncomms14653) abstract

Ion-Gated Gas Separation through Porous Graphene, ZQ Tian and SM Mahurin and S Dai and DE Jiang, NANO LETTERS, 17, 1802-1807 (2017). (DOI: 10.1021/acs.nanolett.6b05121) abstract

Electrical and Thermal Transport in Coplanar Polycrystalline Graphene- hBN Heterostructures, JE Barrios-Vargas and B Mortazavi and AW Cummings and R Martinez-Gordillo and M Pruneda and L Colombo and T Rabczuk and S Roche, NANO LETTERS, 17, 1660-1664 (2017). (DOI: 10.1021/acs.nanolett.6b04936) abstract

Unraveling the 3D Atomic Structure of a Suspended Graphene/hBN van der Waals Heterostructure, G Argentero and A Mittelberger and MRA Monazam and Y Cao and TJ Pennycook and C Mangler and C Kramberger and J Kotakoski and AK Geim and JC Meyer, NANO LETTERS, 17, 1409-1416 (2017). (DOI: 10.1021/acs.nanolett.6b04360) abstract

Nanomechanical modeling of a (100)001 crack in a single crystal bcc iron cantilever beam, J Skogsrud and M Jorum and C Thaulow, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 025015 (2017). (DOI: 10.1088/1361-651X/aa589b) abstract

Molecular Dynamics Study: Effects of He Bubble and Cr Precipitate on Tensile Deformation of Grain Boundaries in alpha-Fe, JY Shi and L Peng and MY Ye and F Gao, IEEE TRANSACTIONS ON PLASMA SCIENCE, 45, 289-293 (2017). (DOI: 10.1109/TPS.2016.2634778) abstract

Investigation on the Graphitization Process of Amorphous Carbon for HAMR by Molecular Dynamics Simulation, QK Liu and LQ Li and HT Zhang and QT Huang and GY Zhang and ZX Hou, IEEE TRANSACTIONS ON MAGNETICS, 53, 3301007 (2017). (DOI: 10.1109/TMAG.2016.2626344) abstract

A study of adatom ripening on an Al (111) surface with machine learning force fields, V Botu and J Chapman and R Ramprasad, COMPUTATIONAL MATERIALS SCIENCE, 129, 332-335 (2017). (DOI: 10.1016/j.commatsci.2016.12.007) abstract

Molecular dynamics study of fracture toughness and trans-intergranular transition in bi-crystalline graphene, J Han and D Sohn and W Woo and DK Kim, COMPUTATIONAL MATERIALS SCIENCE, 129, 323-331 (2017). (DOI: 10.1016/j.commatsci.2016.12.023) abstract

Influence of surface atomic structure on the mechanical response of aluminum nanospheres under compression, SBH Salah and C Gerard and L Pizzagalli, COMPUTATIONAL MATERIALS SCIENCE, 129, 273-278 (2017). (DOI: 10.1016/j.commatsci.2016.12.033) abstract

An interatomic potential for simulation of Zr-Nb system, DE Smirnova and SV Starikov, COMPUTATIONAL MATERIALS SCIENCE, 129, 259-272 (2017). (DOI: 10.1016/j.commatsci.2016.12.016) abstract

Effect of grain size on apparent diffusivity in nanocrystal alpha-iron by atomistic simulation, M Mohammadzadeh and R Mohammadzadeh, COMPUTATIONAL MATERIALS SCIENCE, 129, 239-246 (2017). (DOI: 10.1016/j.commatsci.2016.12.036) abstract

Molecular dynamics sliding simulations of amorphous Ni, Ni-P and nanocrystalline Ni films, AI Dmitriev and AY Nikonov and W Osterle, COMPUTATIONAL MATERIALS SCIENCE, 129, 231-238 (2017). (DOI: 10.1016/j.commatsci.2016.12.039) abstract

Interatomic potential that describes martensitic phase transformations in pure lithium, WS Ko and JB Jeon, COMPUTATIONAL MATERIALS SCIENCE, 129, 202-210 (2017). (DOI: 10.1016/j.commatsci.2016.12.018) abstract

Doping of graphene using ion beam irradiation and the atomic mechanism, X Wu and HY Zhao and D Yan and JY Pei, COMPUTATIONAL MATERIALS SCIENCE, 129, 184-193 (2017). (DOI: 10.1016/j.commatsci.2016.12.025) abstract

Mechanical behaviors of nanocrystalline Cu/SiC composites: An atomistic investigation, YG Zhou and M Hu, COMPUTATIONAL MATERIALS SCIENCE, 129, 129-136 (2017). (DOI: 10.1016/j.commatsci.2016.12.014) abstract

Simulations of cratering and sputtering from an ion track in crystalline and amorphous Lennard Jones thin films, LI Gutierres and NW Lima and RS Thomaz and RM Papaleo and EM Bringa, COMPUTATIONAL MATERIALS SCIENCE, 129, 98-106 (2017). (DOI: 10.1016/j.commatsci.2016.12.001) abstract

FEM analysis of metal matrix nanocomposites reinforced with off-line atomistically-informed equivalent nanofillers, S Bashirvand and A Montazeri, COMPUTATIONAL MATERIALS SCIENCE, 129, 89-97 (2017). (DOI: 10.1016/j.commatsci.2016.11.051) abstract

Nonequilibrium molecular dynamics simulations of stearic acid adsorbed on iron surfaces with nanoscale roughness, JP Ewen and SE Restrepo and N Morgan and D Dini, TRIBOLOGY INTERNATIONAL, 107, 264-273 (2017). (DOI: 10.1016/j.triboint.2016.11.039) abstract

Friction behavior of nanocrystalline nickel near the Hall-Petch breakdown, M Chamani and GH Farrahi and MR Movahhedy, TRIBOLOGY INTERNATIONAL, 107, 18-24 (2017). (DOI: 10.1016/j.triboint.2016.11.020) abstract

Nanoindentation of GaN/SiC thin films on silicon substrate, AS Grashchenko and SA Kukushkin and AV Osipov and AV Redkov, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 102, 151-156 (2017). (DOI: 10.1016/j.jpcs.2016.11.004) abstract

Insight into thiabendazole interaction with montmorillonite and organically modified montmorillonites, M Gamba and P Kovar and M Pospisil and RMT Sanchez, APPLIED CLAY SCIENCE, 137, 59-68 (2017). (DOI: 10.1016/j.clay.2016.12.001) abstract

Vacancies at the Cu-Nb semicoherent interface, E Metsanurk and A Tamm and A Aabloo and M Klintenberg and A Caro, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 025012 (2017). (DOI: 10.1088/1361-651X/25/2/025012) abstract

Heat transfer in granular medium for application to selective laser melting: A numerical study, R Dayal and T Gambaryan-Roisman, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 113, 38-50 (2017). (DOI: 10.1016/j.ijthermalsci.2016.11.014) abstract

Thermal characteristics of graphene nanoribbons endorsed by surface functionalization, YF Li and AR Wei and D Datta, CARBON, 113, 274-282 (2017). (DOI: 10.1016/j.carbon.2016.11.067) abstract

First-principles calculation of the mechanical properties of diamond nanothreads, JFRV Silveira and AR Muniz, CARBON, 113, 260-265 (2017). (DOI: 10.1016/j.carbon.2016.11.060) abstract

Thermal transport properties of all-sp(2) three-dimensional graphene: Anisotropy, size and pressure effects, ZY Wei and F Yang and KD Bi and JK Yang and YF Chen, CARBON, 113, 212-218 (2017). (DOI: 10.1016/j.carbon.2016.11.055) abstract

Generation of amorphous carbon models using liquid quench method: A reactive molecular dynamics study, R Ranganathan and S Rokkam and T Desai and P Keblinski, CARBON, 113, 87-99 (2017). (DOI: 10.1016/j.carbon.2016.11.024) abstract

Nanomechanics of carbon honeycomb cellular structures, Z Zhang and A Kutana and Y Yang and NV Krainyukova and ES Penev and BI Yakobson, CARBON, 113, 26-32 (2017). (DOI: 10.1016/j.carbon.2016.11.020) abstract

GPU-accelerated Tersoff potentials for massively parallel Molecular Dynamics simulations, TD Nguyen, COMPUTER PHYSICS COMMUNICATIONS, 212, 113-122 (2017). (DOI: 10.1016/j.cpc.2016.10.020) abstract

Methods for atomistic abrasion simulations of laterally periodic polycrystalline substrates with fractal surfaces, SJ Eder and D Bianchi and U Cihak-Bayr and K Gkagkas, COMPUTER PHYSICS COMMUNICATIONS, 212, 100-112 (2017). (DOI: 10.1016/j.cpc.2016.10.017) abstract

Influence of twist angle on crack propagation of nanoscale bicrystal nickel film based on molecular dynamics simulation, YQ Zhang and SY Jiang and XM Zhu and YN Zhao, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 87, 281-294 (2017). (DOI: 10.1016/j.physe.2016.11.005) abstract

Molecular dynamics simulation of nano-indentation on Ti-V multilayered thin films, C Feng and XH Peng and T Fu and YB Zhao and C Huang and ZC Wang, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 87, 213-219 (2017). (DOI: 10.1016/j.physe.2016.10.019) abstract

Atomistic simulation of Voronoi-based coated nanoporous metals, YO Yildiz and M Kirca, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 025008 (2017). (DOI: 10.1088/1361-651X/25/2/025008) abstract

Molecular dynamics investigation of the grain boundary migration hysteresis of nanocrystalline Ni under cyclic shear loading, P Wang and XH Yang and D Peng, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 025006 (2017). (DOI: 10.1088/1361-651X/aa5330) abstract

Hydrogen-vacancy-dislocation interactions in alpha-Fe, A Tehranchi and X Zhang and G Lu and WA Curtin, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 025001 (2017). (DOI: 10.1088/1361-651X/aa52cb) abstract

Dislocation kinematics: a molecular dynamics study in Cu, E Oren and E Yahel and G Makov, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 025002 (2017). (DOI: 10.1088/1361-651X/aa52a7) abstract

Void initiation from interfacial debonding of spherical silicon particles inside a silicon-copper nanocomposite: a molecular dynamics study, Y Cui and ZT Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 025007 (2017). (DOI: 10.1088/1361-651X/aa51e5) abstract

Effects of cooling rate on particle rearrangement statistics: Rapidly cooled glasses are more ductile and less reversible, M Fan and ML Wang and K Zhang and YH Liu and J Schroers and MD Shattuck and CS O'Hern, PHYSICAL REVIEW E, 95, 022611 (2017). (DOI: 10.1103/PhysRevE.95.022611) abstract

Amorphization in alpha-boron: A molecular dynamics study, PA Pokatashkin and PY Korotaev and AV Yanilkin, PHYSICAL REVIEW B, 95, 064113 (2017). (DOI: 10.1103/PhysRevB.95.064113) abstract

Molecular Dynamics Simulation of the Effects of Layer Thickness and Chain Tilt on Tensile Deformation Mechanisms of Semicrystalline Polyethylene, IC Yeh and JL Lenhart and GC Rutledge and JW Andzelm, MACROMOLECULES, 50, 1700-1712 (2017). (DOI: 10.1021/acs.macromol.6b01748) abstract

Network formation and gelation in telechelic star polymers, I Wadgaonkar and A Chatterji, JOURNAL OF CHEMICAL PHYSICS, 146, 084906 (2017). (DOI: 10.1063/1.4975691) abstract

Rate dependence of grain boundary sliding via time-scaling atomistic simulations, F Hammami and Y Kulkarni, JOURNAL OF APPLIED PHYSICS, 121, 085303 (2017). (DOI: 10.1063/1.4977105) abstract

Segregation and binding energetics at grain boundaries in fluorite oxides, G Arora and DS Aidhy, JOURNAL OF MATERIALS CHEMISTRY A, 5, 4026-4035 (2017). (DOI: 10.1039/c6ta09895a) abstract

Lowest matric potential in quartz: Metadynamics evidence, C Zhang and Y Dong and Z Liu, GEOPHYSICAL RESEARCH LETTERS, 44, 1706-1713 (2017). (DOI: 10.1002/2016GL071928) abstract

How predictable is plastic damage at the atomic scale?, D Li and EW Bucholz and G Peterson and BJ Reich and JC Russ and DW Brenner, APPLIED PHYSICS LETTERS, 110, 091902 (2017). (DOI: 10.1063/1.4977420) abstract

A wave-dominated heat transport mechanism for negative differential thermal resistance in graphene/hexagonal boron nitride heterostructures, XK Chen and J Liu and ZH Peng and D Du and KQ Chen, APPLIED PHYSICS LETTERS, 110, 091907 (2017). (DOI: 10.1063/1.4977776) abstract

Deformation mechanisms in nanotwinned copper by molecular dynamics simulation, X Zhao and C Lu and AK Tieu and LQ Pei and L Zhang and LH Su and LH Zhan, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 687, 343-351 (2017). (DOI: 10.1016/j.msea.2016.12.061) abstract

Molecular dynamics simulation on explosive boiling of liquid argon film on copper nanochannels, SW Zhang and F Hao and HM Chen and W Yuan and Y Tang and X Chen, APPLIED THERMAL ENGINEERING, 113, 208-214 (2017). (DOI: 10.1016/j.applthermaleng.2016.11.034) abstract

Evaluation of thermophysical properties of (Np,Pu)O-2 using molecular dynamics simulations, PA Bellino and HO Mosca and S Jaroszewicz, JOURNAL OF ALLOYS AND COMPOUNDS, 695, 944-951 (2017). (DOI: 10.1016/j.jallcom.2016.10.205) abstract

Modeling the formation of layered, amphiphilic gels, S Biswas and A Singh and A Beziau and T Kowalewski and K Matyjaszewski and AC Balazs, POLYMER, 111, 214-221 (2017). (DOI: 10.1016/j.polymer.2017.01.044) abstract

Reactive force field study of the molecular structure of water under thermal and electric effects: Water splitting phenomenon, CE Lopez- Plascencia and M Martinez-Negrete-Vera and R Garibay-Alonso, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 42, 4774-4781 (2017). (DOI: 10.1016/j.ijhydene.2016.12.073) abstract

Water Flow inside Polamide Reverse Osmosis Membranes: A Non Equilibrium Molecular Dynamics Study, Y Song and F Xu and MJ Wei and Y Wang, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 1715-1722 (2017). (DOI: 10.1021/acs.jpcb.6b11536) abstract

Interatomic Potential for Hydrocarbons on the Basis of the Modified Embedded-Atom Method with Bond Order (MEAM-BO), S Mun and AL Bowman and S Nouranian and SR Gwaltney and MI Baskes and MF Horstemeyert, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 1502-1524 (2017). (DOI: 10.1021/acs.jpca.6b11343) abstract

How mixing tetraglyme with the ionic liquid 1-n-hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide changes volumetric and transport properties: An experimental and computational study, A Sharma and Y Zhang and T Gohndrone and S Oh and JF Brennecke and MJ McCready and EJ Maginn, CHEMICAL ENGINEERING SCIENCE, 159, 43-57 (2017). (DOI: 10.1016/j.ces.2016.05.006) abstract

Method to manage integration error in the Green-Kubo method, LD Oliveira and PA Greaney, PHYSICAL REVIEW E, 95, 023308 (2017). (DOI: 10.1103/PhysRevE.95.023308) abstract

Structure and mechanisms underlying ion transport in ternary polymer electrolytes containing ionic liquids, S Mogurampelly and V Ganesan, JOURNAL OF CHEMICAL PHYSICS, 146, 074902 (2017). (DOI: 10.1063/1.4976131) abstract

Solid-liquid interfacial free energy of ice Ih, ice Ic, and ice 0 within a mono-atomic model of water via the capillary wave method, M Ambler and B Vorselaars and MP Allen and D Quigley, JOURNAL OF CHEMICAL PHYSICS, 146, 074701 (2017). (DOI: 10.1063/1.4975776) abstract

Interactions and design rules for assembly of porous colloidal mesophases, BA Lindquist and S Dutta and RB Jadrich and DJ Milliron and TM Truskett, SOFT MATTER, 13, 1335-1343 (2017). (DOI: 10.1039/c6sm02718k) abstract

Molecular Simulation of the Ions Ultraconfined in the Nanometer-Channel of Calcium Silicate Hydrate: Hydration Mechanism, Dynamic Properties, and Influence on the Cohesive Strength, DS Hou and CL Hu and ZJ Li, INORGANIC CHEMISTRY, 56, 1881-1896 (2017). (DOI: 10.1021/acs.inorgchem.6b02456) abstract

Thermal conductivity of single-layer WSe2 by a Stillinger-Weber potential, P Norouzzadeh and DJ Singh, NANOTECHNOLOGY, 28, 075708 (2017). (DOI: 10.1088/1361-6528/aa55e1) abstract

Atomistic study of hydrogen embrittlement during cyclic loading: Quantitative model of hydrogen accumulation effects, X Xing and WX Chen and H Zhang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 42, 4571-4578 (2017). (DOI: 10.1016/j.ijhydene.2016.12.127) abstract

Phase Equilibria of Water/CO2 and Water/n-Alkane Mixtures from Polarizable Models, H Jiang and IG Economou and AZ Panagiotopoulos, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 1386-1395 (2017). (DOI: 10.1021/acs.jpcb.6b12791) abstract

Atomistic calculations of dislocation core energy in aluminium, XW Zhou and RB Sills and DK Ward and RA Karnesky, PHYSICAL REVIEW B, 95, 054112 (2017). (DOI: 10.1103/PhysRevB.95.054112) abstract

Temperature dependent mechanical properties of graphene reinforced polymer nanocomposites - A molecular dynamics simulation, F Lin and Y Xiang and HS Shen, COMPOSITES PART B-ENGINEERING, 111, 261-269 (2017). (DOI: 10.1016/j.compositesb.2016.12.0041359-8368) abstract

Modeling the molecular structure of the carbon fiber/polymer interphase for multiscale analysis of composites, JP Johnston and B Koo and N Subramanian and A Chattopadhyay, COMPOSITES PART B-ENGINEERING, 111, 27-36 (2017). (DOI: 10.1016/j.compositesb.2016.12.008) abstract

Improved tensile and buckling behavior of defected carbon nanotubes utilizing boron nitride coating - A molecular dynamic study, H Badjian and AR Setoodeh, PHYSICA B-CONDENSED MATTER, 507, 156-163 (2017). (DOI: 10.1016/j.physb.2016.12.006) abstract

First-principles and classical molecular dynamics study of threshold displacement energy in beryllium, PV Vladimirov and VA Borodin, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 195-199 (2017). (DOI: 10.1016/j.nimb.2016.09.027) abstract

Interaction of hydrogen and helium with nanometric dislocation loops in tungsten assessed by atomistic calculations, P Grigorev and A Bakaev and D Terentyev and G Van Oost and JM Noterdaeme and EE Zhurkin, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 164-168 (2017). (DOI: 10.1016/j.nimb.2016.10.036) abstract

Ab initio study of interaction of helium with edge and screw dislocations in tungsten, A Bakaev and D Terentyev and P Grigorev and M Posselt and EE Zhurkin, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 150-154 (2017). (DOI: 10.1016/j.nimb.2016.11.036) abstract

Molecular dynamics simulations of the structure evolutions of Cu-Zr metallic glasses under irradiation, L Lang and ZA Tian and SF Xiao and HQ Deng and BY Ao and PH Chen and WY Hu, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 77-81 (2017). (DOI: 10.1016/j.nimb.2016.11.028) abstract

Simulation of ceramic materials relevant for nuclear waste management: Case of La1-xEuxPO4 solid solution, PM Kowalski and YQ Ji and Y Li and Y Arinicheva and G Beridze and S Neumeier and A Bukaemskiy and D Bosbach, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 68-72 (2017). (DOI: 10.1016/j.nimb.2016.09.029) abstract

Atomistic modeling and experimental studies of radiation damage in monazite-type LaPO4 ceramics, YQ Ji and PM Kowalski and S Neumeier and G Deissmann and PK Kulriya and JD Gale, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 54-58 (2017). (DOI: 10.1016/j.nimb.2016.09.031) abstract

Defect production in Ar irradiated graphene membranes under different initial applied strains, J Martinez-Asencio and CJ Ruestes and E Bringa and MJ Caturla, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 44-48 (2017). (DOI: 10.1016/j.nimb.2016.09.033) abstract

Impact of energetic cosmic-ray ions on astrophysical ice grains, M Mainitz and C Anders and HM Urbassek, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 34-38 (2017). (DOI: 10.1016/j.nimb.2016.09.030) abstract

Sputtering of octatetraene by 15 keV C-60 projectiles: Comparison of reactive interatomic potentials, M Kanski and D Maciazek and M Golunski and Z Postawa, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 29-33 (2017). (DOI: 10.1016/j.nimb.2016.10.023) abstract

Simple model of surface roughness for binary collision sputtering simulations, SJ Lindsey and G Hobler and D Maciaiek and Z Postawa, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 393, 17-21 (2017). (DOI: 10.1016/j.nimb.2016.09.028) abstract

Tunable Primary and Secondary Encapsulation of a Charged Nonspherical Nanoparticle: Insights from Brownian Dynamics Simulations, HY Chen and E Ruckenstein, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 56, 1646-1651 (2017). (DOI: 10.1021/acs.iecr.6b04488) abstract

Non-Schmid response of Fe3Al: The twin-antitwin slip asymmetry and non- glide shear stress effects, S Alkan and H Sehitoglu, ACTA MATERIALIA, 125, 550-566 (2017). (DOI: 10.1016/j.actamat.2016.12.019) abstract

Atomistic simulations of dislocations in a model BCC multicomponent concentrated solid solution alloy, SI Rao and C Varvenne and C Woodward and TA Parthasarathy and D Miracle and ON Senkov and WA Curtin, ACTA MATERIALIA, 125, 311-320 (2017). (DOI: 10.1016/j.actamat.2016.12.011) abstract

Large recovery of six-fold twinned nanowires of alpha-Fe, SZ Li and EKH Salje and S Jun and XD Ding, ACTA MATERIALIA, 125, 296-302 (2017). (DOI: 10.1016/j.actamat.2016.12.002) abstract

Suppression of vacancy cluster growth in concentrated solid solution alloys, SJ Zhao and G Velisa and HZ Xue and HB Bei and WJ Weber and YW Zhang, ACTA MATERIALIA, 125, 231-237 (2017). (DOI: 10.1016/j.actamat.2016.11.050) abstract

Compressive deformation of Fe nanopillar at high strain rate: Modalities of dislocation dynamics, A Dutta, ACTA MATERIALIA, 125, 219-230 (2017). (DOI: 10.1016/j.actamat.2016.11.062) abstract

Highly choreographed atomic motion and mechanism of interface amorphization, YY Zhu and GL Liao and TL Shi and ZR Tang and M Li, ACTA MATERIALIA, 125, 69-80 (2017). (DOI: 10.1016/j.actamat.2016.11.055) abstract

Structural aspects of the Stokes-Einstein relation breakdown in high temperature melts, CH Li and YW Luan and XJ Han and JG Li, JOURNAL OF NON-CRYSTALLINE SOLIDS, 458, 107-117 (2017). (DOI: 10.1016/j.jnoncrysol.2016.12.025) abstract

Wear and friction between smooth or rough diamond-like carbon films and diamond tips, LC Bai and N Srikanth and EA Korznikova and JA Baimova and SV Dmitriev and K Zhou, WEAR, 372, 12-20 (2017). (DOI: 10.1016/j.wear.2016.12.007) abstract

Reversible structural transition in nanoconfined ice, V Satarifard and M Mousaei and F Hadadi and J Dix and MS Fernandez and P Carbone and J Beheshtian and FM Peeters and M Neek-Amal, PHYSICAL REVIEW B, 95, 064105 (2017). (DOI: 10.1103/PhysRevB.95.064105) abstract

Thermal rectification in asymmetric graphyne nanoribbons: A nonequilibrium molecular dynamics study, GP Lei and HY Cheng and HT Liu and WJ Rao, MATERIALS LETTERS, 189, 101-103 (2017). (DOI: 10.1016/j.matlet.2016.11.092) abstract

Tuning the thermal conductivity of silicon carbide by twin boundary: a molecular dynamics study, QF Liu and H Luo and L Wang and SP Shen, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 065108 (2017). (DOI: 10.1088/1361-6463/aa553d) abstract

Atomic structures of twin boundaries in hexagonal close-packed metallic crystals with particular focus on Mg, ZR Pei and X Zhang and T Hickel and M Friak and S Sandlobes and B Dutta and J Neugebauer, NPJ COMPUTATIONAL MATERIALS, 3, UNSP 6 (2017). (DOI: 10.1038/s41524-017-0010-6) abstract

An atomic-level understanding of the strengthening mechanism of aluminum matrix composites reinforced by aligned carbon nanotubes, JF Xiang and LJ Xie and SA Meguid and SQ Pang and J Yi and Y Zhang and R Liang, COMPUTATIONAL MATERIALS SCIENCE, 128, 359-372 (2017). (DOI: 10.1016/j.commatsci.2016.11.032) abstract

Molecular dynamics study of strain rate effects on tensile behavior of single crystal titanium nanowire, L Chang and CY Zhou and LL Wen and J Li and XH He, COMPUTATIONAL MATERIALS SCIENCE, 128, 348-358 (2017). (DOI: 10.1016/j.commatsci.2016.11.034) abstract

Effect of Al on the atomic structure in Zr50Cu40Al10 metallic glass, XF Zhang and SP Pan and JW Qiao and AD Lan, COMPUTATIONAL MATERIALS SCIENCE, 128, 343-347 (2017). (DOI: 10.1016/j.commatsci.2016.11.050) abstract

Molecular dynamics simulations of substitutional diffusion, XW Zhou and RE Jones and J Gruber, COMPUTATIONAL MATERIALS SCIENCE, 128, 331-336 (2017). (DOI: 10.1016/j.commatsci.2016.11.047) abstract

Impingement of edge dislocations on atomically rough contacts, RJ Dikken and BJ Thijsse and L Nicola, COMPUTATIONAL MATERIALS SCIENCE, 128, 310-319 (2017). (DOI: 10.1016/j.commatsci.2016.11.038) abstract

Atomistic prediction of plane stress behavior of glassy thermosets, JC Moller and GS Kedziora and SA Barr and TD Breitzman and RJ Berry, COMPUTATIONAL MATERIALS SCIENCE, 128, 257-277 (2017). (DOI: 10.1016/j.commatsci.2016.11.019) abstract

Grain-resolved kinetics and rotation during grain growth of nanocrystalline Aluminium by molecular dynamics, PW Hoffrogge and LA Barrales-Mora, COMPUTATIONAL MATERIALS SCIENCE, 128, 207-222 (2017). (DOI: 10.1016/j.commatsci.2016.11.027) abstract

Simulations of the inelastic response of silicon to shock compression, PG Stubley and A Higginbotham and JS Wark, COMPUTATIONAL MATERIALS SCIENCE, 128, 121-126 (2017). (DOI: 10.1016/j.commatsci.2016.11.006) abstract

Simulation insight into water transport mechanisms through multilayer graphene-based membrane, M Shahbabaei and D Tang and D Kim, COMPUTATIONAL MATERIALS SCIENCE, 128, 87-97 (2017). (DOI: 10.1016/j.commatsci.2016.10.044) abstract

Vibration characteristics of three-dimensional metallic carbon nanostructures with interlocking hexagons pattern (T6 and T14): A molecular dynamics study, S Ajori and R Ansari and S Haghighi, COMPUTATIONAL MATERIALS SCIENCE, 128, 81-86 (2017). (DOI: 10.1016/j.commatsci.2016.10.042) abstract

Lattice optimization of Si-Cu interfaces on atomic scale, D Johansson and P Hansson and S Melin, COMPUTATIONAL MATERIALS SCIENCE, 128, 59-66 (2017). (DOI: 10.1016/j.commatsci.2016.11.021) abstract

Development of physically based atomistic microstructures: The effect on the mechanical response of polycrystals, J Gruber and H Lim and F Abdeljawad and S Foiles and GJ Tucker, COMPUTATIONAL MATERIALS SCIENCE, 128, 29-36 (2017). (DOI: 10.1016/j.commatsci.2016.07.011) abstract

Quantum molecular dynamics: Accelerating diffusion via parallel replica method, II Novoselov and AV Yanilkin, COMPUTATIONAL MATERIALS SCIENCE, 128, 1-7 (2017). (DOI: 10.1016/j.commatsci.2016.10.043) abstract

Enhanced oil recovery mechanism of CO2 water-alternating-gas injection in silica nanochannel, YG Yan and CY Li and ZH Dong and TM Fang and BJ Sun and J Zhang, FUEL, 190, 253-259 (2017). (DOI: 10.1016/j.fuel.2016.11.019) abstract

Molecular simulation of adsorption and thermodynamic properties on type II kerogen: Influence of maturity and moisture content, TY Zhao and XF Li and HW Zhao and MF Li, FUEL, 190, 198-207 (2017). (DOI: 10.1016/j.fuel.2016.11.027) abstract

The effect of electrostatic boundaries in molecular simulations: symmetry matters, C Pan and SS Yi and ZH Hu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 4861-4876 (2017). (DOI: 10.1039/c6cp07406e) abstract

Molecular dynamics simulations of the effect of waviness and agglomeration of CNTs on interface strength of thermoset nanocomposites, AR Alian and SA Meguid, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 4426-4434 (2017). (DOI: 10.1039/c6cp07464b) abstract

Unraveling the Agglomeration Mechanism in Charged Block Copolymer and Surfactant Complexes, JM Borreguero and PA Pincus and BG Sumpter and M Goswami, MACROMOLECULES, 50, 1193-1205 (2017). (DOI: 10.1021/acs.macromo1.6b02319) abstract

Nanoscale Structure and Morphology of Sulfonated Polyphenylenes via Atomistic Simulations, LJ Abbott and AL Frischknecht, MACROMOLECULES, 50, 1184-1192 (2017). (DOI: 10.1021/acs.macromol.6b02232) abstract

Anisotropic Three-Particle Interactions between Spherical Polymer Grafted Nanoparticles in a Polymer Matrix, TY Tang and G Arya, MACROMOLECULES, 50, 1167-1183 (2017). (DOI: 10.1021/acs.macromol.6b01936) abstract

Designing Sequence-Specific Copolymer Compatibilizers Using a Molecular-Dynamics-Simulation-Based Genetic Algorithm, V Meenakshisundaram and JH Hung and TK Patra and DS Simmons, MACROMOLECULES, 50, 1155-1166 (2017). (DOI: 10.1021/acs.macromol.6b01747) abstract

Depletion attraction of sheet-like ion aggregates in low-dielectric ionomer melts, KR Lu and JK Maranas and ST Milner, JOURNAL OF CHEMICAL PHYSICS, 146, 064901 (2017). (DOI: 10.1063/1.4973931) abstract

Parametric analysis of mechanically driven compositional patterning in SiGe substrates, D Kaiser and SM Han and T Sinno, JOURNAL OF APPLIED PHYSICS, 121, 065303 (2017). (DOI: 10.1063/1.4976016) abstract

Molecular dynamics study of thermal transport in a dinaphtho2,3-b:2 ',3 '-fthieno3,2-bthiophene (DNTT) organic semiconductor, XY Wang and JC Zhang and Y Chen and PKL Chan, NANOSCALE, 9, 2262-2271 (2017). (DOI: 10.1039/c6nr08682a) abstract

Soft nanoparticles: nano ionic networks of associated ionic polymers, D Aryal and GS Grest and D Perahia, NANOSCALE, 9, 2117-2122 (2017). (DOI: 10.1039/c6nr09206c) abstract

Modeling of amorphous SiCxO6/5 by classical molecular dynamics and first principles calculations, NB Liao and M Zhang and HM Zhou and W Xue, SCIENTIFIC REPORTS, 7, 42705 (2017). (DOI: 10.1038/srep42705) abstract

Robust microscale superlubricity under high contact pressure enabled by graphene-coated microsphere, SW Liu and HP Wang and Q Xu and TB Ma and G Yu and CH Zhang and DC Geng and ZW Yu and SG Zhang and WZ Wang and YZ Hu and H Wang and JB Luo, NATURE COMMUNICATIONS, 8, 14029 (2017). (DOI: 10.1038/ncomms14029) abstract

Boundary-dependent mechanical properties of graphene annular under in- plane circular shearing via atomistic simulations, YF Li and QL Lin and DX Cui, SCIENTIFIC REPORTS, 7, 41767 (2017). (DOI: 10.1038/srep41767) abstract

Jamming of Semiflexible Polymers, RS Hoy, PHYSICAL REVIEW LETTERS, 118, 068002 (2017). (DOI: 10.1103/PhysRevLett.118.068002) abstract

Thermal boundary resistance from transient nanocalorimetry: A multiscale modeling approach, C Caddeo and C Melis and A Ronchi and C Giannetti and G Ferrini and R Rurali and L Colombo and F Banfi, PHYSICAL REVIEW B, 95, 085306 (2017). (DOI: 10.1103/PhysRevB.95.085306) abstract

Sequence-dependent association of alginate with sodium and calcium counterions, H Hecht and S Srebnik, CARBOHYDRATE POLYMERS, 157, 1144-1152 (2017). (DOI: 10.1016/j.carbpol.2016.10.081) abstract

Theoretical Study of the Interfacial Force-Field, Thermodynamic Property, and Heat Stress for Plastic Bonded Explosives, Y Long and J Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 2778-2788 (2017). (DOI: 10.1021/acs.jpcc.6b11203) abstract

Ni Nanoindentation at the Nanoscale: Atomic Rearrangements at the Ni-C Interface, F Tavazza and B Kuhr and D Farkas and LE Levine, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 2643-2651 (2017). (DOI: 10.1021/acs.jpcc.6b09182) abstract

Effect of crystallographic orientation on nanomechanical modelling of an iron single crystal cracked cantilever beam, J Skogsrud and C Thaulow, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 685, 274-283 (2017). (DOI: 10.1016/j.msea.2016.12.060) abstract

Collective nonaffine displacements in amorphous materials during large- amplitude oscillatory shear, NV Priezjev, PHYSICAL REVIEW E, 95, 023002 (2017). (DOI: 10.1103/PhysRevE.95.023002) abstract

Interactions of hydrogen with amorphous hafnium oxide, M Kaviani and VV Afanas'ev and AL Shluger, PHYSICAL REVIEW B, 95, 075117 (2017). (DOI: 10.1103/PhysRevB.95.075117) abstract

Deep eutectic solvents: similia similibus solvuntur?, S Zahn, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 4041-4047 (2017). (DOI: 10.1039/c6cp08017k) abstract

Thermal conductivity calculation in anisotropic crystals by molecular dynamics: Application to alpha-Fe2O3, J Severin and P Jund, JOURNAL OF CHEMICAL PHYSICS, 146, 054505 (2017). (DOI: 10.1063/1.4974933) abstract

On the applicability of density dependent effective interactions in cluster-forming systems, M Montes-Saralegui and G Kahl and A Nikoubashman, JOURNAL OF CHEMICAL PHYSICS, 146, 054904 (2017). (DOI: 10.1063/1.4975164) abstract

Alloying propagation in nanometric Ni/Al multilayers: A molecular dynamics study, V Turlo and O Politano and F Baras, JOURNAL OF APPLIED PHYSICS, 121, 055304 (2017). (DOI: 10.1063/1.4975474) abstract

Molecular dynamics study of the interfacial thermal conductance of multi-walled carbon nanotubes and van der Waals force induced deformation, QY Rong and C Shao and H Bao, JOURNAL OF APPLIED PHYSICS, 121, 054302 (2017). (DOI: 10.1063/1.4975032) abstract

The peeling behavior of nanowires and carbon nanotubes from a substrate using continuum modeling, Y Li and Y Xiong and ZK Zhou and BX Tang and ZY Yang and JH Zhao, JOURNAL OF APPLIED PHYSICS, 121, 054303 (2017). (DOI: 10.1063/1.4975054) abstract

Mechanism and crucial parameters on GaN nanocluster formation in a silica matrix, J Kioseoglou and M Katsikini and K Termentzidis and I Karakostas and EC Paloura, JOURNAL OF APPLIED PHYSICS, 121, 054301 (2017). (DOI: 10.1063/1.4975200) abstract

Molecular dynamics simulations of flame propagation along a monopropellant PETN coupled with multi-walled carbon nanotubes, S Jain and G Mo and L Qiao, JOURNAL OF APPLIED PHYSICS, 121, 054902 (2017). (DOI: 10.1063/1.4975472) abstract

Axial tensile strain effects on the contact thermal conductance between cross contacted single-walled carbon nanotubes, WY Chen and JK Yang and ZY Wei and CH Liu and KD Bi and YF Chen, JOURNAL OF APPLIED PHYSICS, 121, 054310 (2017). (DOI: 10.1063/1.4975466) abstract

A comparison of the uniaxial deformation of copper and nickel (1119) surfaces: a molecular dynamics study, N Puksic and M Jenko and M Godec and PJ McGuiness, SCIENTIFIC REPORTS, 7, 42234 (2017). (DOI: 10.1038/srep42234) abstract

Room temperature nanojoining of Cu-Ag core-shell nanoparticles and nanowires', JQ Wang and SH Shin, JOURNAL OF NANOPARTICLE RESEARCH, 19, 53 (2017). (DOI: 10.1007/s11051-017-3761-6) abstract

Diverging Time Scale in the Dimensional Crossover for Liquids in Strong Confinement, S Mandal and T Franosch, PHYSICAL REVIEW LETTERS, 118, 065901 (2017). (DOI: 10.1103/PhysRevLett.118.065901) abstract

The torsional mechanical properties of copper nanowires supported by carbon nanotubes, H Huan and B Fu and X Ye, PHYSICS LETTERS A, 381, 481-488 (2017). (DOI: 10.1016/j.physleta.2016.11.017) abstract

Tailoring thermal transport properties of graphene by nitrogen doping, TT Zhang and JH Li and YW Cao and LY Zhu and GB Chen, JOURNAL OF NANOPARTICLE RESEARCH, 19, 48 (2017). (DOI: 10.1007/s11051-017-3749-2) abstract

Design of Nano Screw Pump for Water Transport and its Mechanisms, LY Wang and HA Wu and FC Wang, Scientific Reports, 7, 41717 (2017). (DOI: 10.1038/srep41717) abstract

Heterogeneous Nucleation of an n-Alkane on Tetrahedrally Coordinated Crystals, AJ Bourque and CR Locker and GC Rutledge, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 904-911 (2017). (DOI: 10.1021/acs.jpcb.6b12590) abstract

Diabat Interpolation for Polymorph Free-Energy Differences, K Kamat and B Peters, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 655-660 (2017). (DOI: 10.1021/acs.jpclett.6b02795) abstract

Intrinsic Superhydrophilicity of Titania-Terminated Surfaces, S Kawasaki and E Holmstrom and R Takahashi and P Spijker and AS Foster and H Onishi and M Lippmaa, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 2268-2275 (2017). (DOI: 10.1021/acs.jpcc.6b12130) abstract

Thermal conductance of Teflon and Polyethylene: Insight from an atomistic, single-molecule level, M Buerkle and Y Asai, SCIENTIFIC REPORTS, 7, 41898 (2017). (DOI: 10.1038/srep41898) abstract

Hand-Held Femtogram Detection of Hazardous Picric Acid with Hydrophobic Ag Nanopillar SERS Substrates and Mechanism of Elasto-Capillarity, A Hakonen and FC Wang and PO Andersson and H Wingfors and T Rindzevicius and MS Schmidt and VR Soma and SC Xu and YQ Li and A Boisen and HA Wu, ACS SENSORS, 2, 198-202 (2017). (DOI: 10.1021/acssensors.6b00749) abstract

Molecular dynamics simulation of strong shock waves propagating in dense deuterium, taking into consideration effects of excited electrons, H Liu and Y Zhang and W Kang and P Zhang and HL Duan and XT He, PHYSICAL REVIEW E, 95, 023201 (2017). (DOI: 10.1103/PhysRevE.95.023201) abstract

Effect of temperature on the growth of a- axis ZnO films: a reactive force field-based molecular dynamics study, YL Liu and CH Dong and BZ Sun and Y Qi, JOURNAL OF MATERIALS RESEARCH, 32, 522-529 (2017). (DOI: 10.1557/jmr.2016.491) abstract

THE INFLUENCE OF THE SURFACE ORIENTATION ON THE MORPHOLOGY DURING HOMOEPITAXIAL GROWTH OF NICKEL BY MOLECULAR DYNAMICS SIMULATION, A Hassani and A Makan and K Sbiaai and A Tabyaoui and A Hasnaoui, SURFACE REVIEW AND LETTERS, 24, 1750019 (2017). (DOI: 10.1142/S0218625X17500196) abstract

Shear- thinning of molecular fluids in Couette flow, BV Raghavan and M Ostoja-Starzewski, PHYSICS OF FLUIDS, 29, 023103 (2017). (DOI: 10.1063/1.4976319) abstract

Carbon adsorption on and diffusion through the Fe(110) surface and in bulk: Developing a new strategy for the use of empirical potentials in complex material set-ups, IH Sahputra and A Chakrabarty and O Restrepo and O Bouhali and N Mousseau and CS Becquart and F El-Mellouhi, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 254, 1600408 (2017). (DOI: 10.1002/pssb.201600408) abstract

Investigation of the local environment of Eu3+ in a silicophosphate glass using site-selective spectroscopy and Molecular Dynamics simulations, F Ben Slimen and M Haouari and H Ben Ouada and D Guichaoua and P Raso and X Bidault and J Turlier and N Gaumer and S Chaussedent, OPTICAL MATERIALS, 64, 479-488 (2017). (DOI: 10.1016/j.optmat.2017.01.002) abstract

Ultralow thermal conductivity of silicon nanowire arrays by molecular dynamics simulation, T Zhang and X Xiong and M Liu and GA Cheng and RT Zheng and J Xu and L Wei, MATERIALS RESEARCH EXPRESS, 4, 025029 (2017). (DOI: 10.1088/2053-1591/aa584d) abstract

Computer synthesis of hypercrosslinked polystyrene: All-atom simulations, AA Lazutin and AA Glagoleva and VV Vasilevskaya and AR Khokhlov, LOW TEMPERATURE PHYSICS, 43, 244-247 (2017). (DOI: 10.1063/1.4977588) abstract

Constitutive response of calcium-silicate-hydrate layers under combined loading, SD Palkovic and S Yip and O Buyukozturk, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 100, 713-723 (2017). (DOI: 10.1111/jace.14628) abstract

Viscosity of heptane-toluene mixtures. Comparison of molecular dynamics and group contribution methods, AM Velasquez and BA Hoyos, JOURNAL OF MOLECULAR MODELING, 23, 58 (2017). (DOI: 10.1007/s00894-017-3223-1) abstract

A Computational Approach for Modeling Neutron Scattering Data from Lipid Bilayers, JMY Carrillo and J Katsaras and BG Sumpter and R Ashkar, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 916-925 (2017). (DOI: 10.1021/acs.jctc.6b00968) abstract

Glide mobility of the 1/2/1101(001) edge dislocation in UO2 from molecular dynamics simulation, AV Lunev and AY Kuksin and SV Starikov, INTERNATIONAL JOURNAL OF PLASTICITY, 89, 85-95 (2017). (DOI: 10.1016/j.ijplas.2016.11.004) abstract

Investigation of the micro-mechanics of sand-rubber mixtures at very small strains, JCL Perez and CY Kwok and K Senetakis, GEOSYNTHETICS INTERNATIONAL, 24, 30-44 (2017). (DOI: 10.1680/jgein.16.00013) abstract

Large Scale Molecular Model Construction of Xishan Bituminous Coal, ZQ Zhang and QN Kang and S Wei and T Yun and GC Yan and KF Yan, ENERGY & FUELS, 31, 1310-1317 (2017). (DOI: 10.1021/acs.energyfuels.6b02623) abstract

A molecular dynamics investigation of n-alkanes vaporizing into nitrogen: transition from subcritical to supercritical, GY Mo and L Qiao, COMBUSTION AND FLAME, 176, 60-71 (2017). (DOI: 10.1016/j.combustflame.2016.09.028) abstract

Healing mechanism of nanocrack in nanocrystalline metals during creep process, M Meraj and S Pal, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 123 (2017). (DOI: 10.1007/s00339-017-0760-5) abstract

Entropy and transport properties of liquid metals along the melting curve, QL Cao and PP Wang and JX Shao and FH Wang, AIP ADVANCES, 7, 025115 (2017). (DOI: 10.1063/1.4976824) abstract

WI-USHER: A grid-based parallel algorithm for particle insertion in hybrid atomistic-continuum method, Q Wang and XH Xu and S Ye and C Li and XG Ren and XJ Yang, ADVANCES IN MECHANICAL ENGINEERING, 9, 1687814017691895 (2017). (DOI: 10.1177/1687814017691895) abstract

Comparing Solvophobic and Multivalent Induced Collapse in Polyelectrolyte Brushes, NE Jackson and BK Brettmann and V Vishwanath and M Tirrell and JJ de Pablo, ACS MACRO LETTERS, 6, 155-160 (2017). (DOI: 10.1021/acsmacrolett.6b00837) abstract

Trapping a Knot into Tight Conformations by Intra-Chain Repulsions, L Dai and PS Doyle, POLYMERS, 9, 57 (2017). (DOI: 10.3390/polym9020057) abstract

Polydopamine and eumelanin molecular structures investigated with ab initio calculations, CT Chen and FJ Martin-Martinez and GS Jung and MJ Buehler, CHEMICAL SCIENCE, 8, 1631-1641 (2017). (DOI: 10.1039/c6sc04692d) abstract

Effect of Amorphisation on the Thermal Properties of Nanostructured Membranes, K Termentzidis and M Verdier and D Lacroix, ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 72, 189-192 (2017). (DOI: 10.1515/zna-2016-0384) abstract

Molecular dynamics study of stability and disintegration of long rod- like micelles: Dodecyltrimethylammonium chloride in solutions of hydroxybenzoates, J Gujt and M Bester-Rogac and E Spohr, JOURNAL OF MOLECULAR LIQUIDS, 228, 150-159 (2017). (DOI: 10.1016/j.molliq.2016.09.067) abstract

Cluster formation of NaCl in bulk solutions: Arithmetic vs. geometric combination rules, AK Giri and E Spohr, JOURNAL OF MOLECULAR LIQUIDS, 228, 63-70 (2017). (DOI: 10.1016/j.molliq.2016.09.089) abstract

Modelling the morphology and thermomechanical behaviour of low-bandgap conjugated polymers and bulk heterojunction films, SE Root and NE Jackson and S Savagatrup and G Arya and DJ Lipomi, ENERGY & ENVIRONMENTAL SCIENCE, 10, 558-569 (2017). (DOI: 10.1039/c6ee03456j) abstract

Enhanced Cell Capture on Functionalized Graphene Oxide Nanosheets through Oxygen Clustering, NM Bardhan and PV Kumar and ZY Li and HL Ploegh and JC Grossman and AM Belcher and GY Chen, ACS NANO, 11, 1548-1558 (2017). (DOI: 10.1021/acsnano.6b06979) abstract

Molecular Tuning of the Vibrational Thermal Transport Mechanisms in Fullerene Derivative Solutions, CJ Szwejkowski and A Giri and R Warzoha and BF Donovan and B Kaehr and PE Hopkins, ACS NANO, 11, 1389-1396 (2017). (DOI: 10.1021/acsnano.6b06499) abstract

Strain induced polymorphism and band structure modulation in low- temperature 2,7-dioctyl1benzothieno3,2-b1benzothiophene single crystal, JF Chen and W Shi and YQ Jiang and D Wang and ZG Shuai, SCIENCE CHINA-CHEMISTRY, 60, 275-283 (2017). (DOI: 10.1007/s11426-016-0240-y) abstract

Relationships between molecular structure and thermomechanical properties of bio-based thermosetting polymers, JH Yang and A Srikanth and C Jang and CF Abrams, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 285-292 (2017). (DOI: 10.1002/polb.24270) abstract

A review of predictive nonlinear theories for multiscale modeling of heterogeneous materials, K Matous and MGD Geers and VG Kouznetsova and A Gillman, JOURNAL OF COMPUTATIONAL PHYSICS, 330, 192-220 (2017). (DOI: 10.1016/j.jcp.2016.10.070) abstract

Using discrete multi-physics for detailed exploration of hydrodynamics in an in vitro colon system, A Alexiadis and K Stamatopoulos and W Wen and HK Batchelor and S Bakalis and M Barigou and MJH Simmons, COMPUTERS IN BIOLOGY AND MEDICINE, 81, 188-198 (2017). (DOI: 10.1016/j.compbiomed.2017.01.003) abstract

A universal method to calculate the surface energy density of spherical surfaces in crystals, J Wang and JJ Bian and XR Niu and GF Wang, ACTA MECHANICA SINICA, 33, 77-82 (2017). (DOI: 10.1007/s10409-016-0605-z) abstract

Structural and dynamic properties of liquid tin from a new modified embedded-atom method force field, JR Vella and M Chen and FH Stillinger and EA Carter and PG Debenedetti and AZ Panagiotopoulos, PHYSICAL REVIEW B, 95, 064202 (2017). (DOI: 10.1103/PhysRevB.95.064202) abstract

Identifying self-interstitials of bcc and fcc crystals in molecular dynamics, S Bukkuru and U Bhardwaj and M Warrier and ADP Rao and MC Valsakumar, JOURNAL OF NUCLEAR MATERIALS, 484, 258-269 (2017). (DOI: 10.1016/j.jnucmat.2016.12.010) abstract

Radiation damage in gallium-stabilized delta-plutonium with helium bubbles, FC Wu and P Wang and XY Liu and HA Wu, JOURNAL OF NUCLEAR MATERIALS, 484, 7-15 (2017). (DOI: 10.1016/j.jnucmat.2016.11.018) abstract

The high-temperature heat capacity of the (Th,U)O-2 and (U,Pu)O-2 solid solutions, SO Valu and O Benes and D Manara and RJM Konings and MWD Cooper and RW Grimes and C Gueneau, JOURNAL OF NUCLEAR MATERIALS, 484, 1-6 (2017). (DOI: 10.1016/j.jnucmat.2016.11.010) abstract

Temperature Dependence Discontinuity in the Stability of Manganese- Doped Ceria Nanocrystals, LJ Wu and PP Dholabhai and BP Uberuaga and RHR Castro, CRYSTAL GROWTH & DESIGN, 17, 446-453 (2017). (DOI: 10.1021/acs.cgd.6b01193) abstract

Variability of non-Schmid effects in grain boundary dislocation nucleation criteria, RD Wyman and DT Fullwood and RH Wagoner and ER Homer, ACTA MATERIALIA, 124, 588-597 (2017). (DOI: 10.1016/j.actamat.2016.11.005) abstract

Transformation-induced plasticity in bulk metallic glass composites evidenced by in-situ neutron diffraction, Y Wu and D Ma and QK Li and AD Stoica and WL Song and H Wang and XJ Liu and GM Stoica and GY Wang and K An and XL Wang and M Li and ZP Lu, ACTA MATERIALIA, 124, 478-488 (2017). (DOI: 10.1016/j.actamat.2016.11.029) abstract

Al-3(Sc,Zr)-based precipitates in Al-Mg alloy: Effect of severe deformation, Y Buranova and V Kulitskiy and M Peterlechner and A Mogucheva and R Kaibyshev and SV Divinski and G Wilde, ACTA MATERIALIA, 124, 210-224 (2017). (DOI: 10.1016/j.actamat.2016.10.064) abstract

Effects of pore design on mechanical properties of nanoporous silicon, N Winter and M Becton and LY Zhang and XQ Wang, ACTA MATERIALIA, 124, 127-136 (2017). (DOI: 10.1016/j.actamat.2016.11.006) abstract

Nonhysteretic superelasticity and strain hardening in a copper bicrystal with a Sigma 3112 twin boundary, WS Yu and SP Shen and YL Liu and WZ Han, ACTA MATERIALIA, 124, 30-36 (2017). (DOI: 10.1016/j.actamat.2016.10.062) abstract

Unveiling the Impact of Regioisomerism Defects in the Glass Transition Temperature of PVDF by the Mean of the Activation Energy, N Anousheh and F Godey and A Soldera, JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY, 55, 419-426 (2017). (DOI: 10.1002/pola.28407) abstract

Out-of-plane bending of carbon nanotube films, F Pan and YL Chen and YL Liu and ZY Guo, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 106, 183-199 (2017). (DOI: 10.1016/j.ijsolstr.2016.11.020) abstract

Hadoop-based replica exchange over heterogeneous distributed cyberinfrastructures, R Platania and S Shams and CH Chiu and N Kim and J Kim and SJ Park, CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, 29, e3878 (2017). (DOI: 10.1002/cpe.3878) abstract

Effect of hydrogenation and curvature of rotor on the rotation transmission of a curved nanobearing, ZL Gao and HF Cai and J Shi and LN Liu and Z Chen and Y Wang, COMPUTATIONAL MATERIALS SCIENCE, 127, 295-300 (2017). (DOI: 10.1016/j.commatsci.2016.10.037) abstract

Beat vibration of hybrid boron nitride-carbon nanotubes - A new avenue to atomic-scale mass sensing, J Zhang and CY Wang, COMPUTATIONAL MATERIALS SCIENCE, 127, 270-276 (2017). (DOI: 10.1016/j.commatsci.2016.11.014) abstract

Atomistic simulation of hydrogen-assisted ductile-to-brittle transition in alpha-iron, X Xing and MS Yu and WX Chen and H Zhang, COMPUTATIONAL MATERIALS SCIENCE, 127, 211-221 (2017). (DOI: 10.1016/j.commatsci.2016.10.033) abstract

Polymorphic germanium films forming in slit nanopore, YZ He and H Li and YW Sui and FX Wei and QK Meng and JQ Qi, COMPUTATIONAL MATERIALS SCIENCE, 127, 187-193 (2017). (DOI: 10.1016/j.commatsci.2016.10.041) abstract

Reliable Molecular Dynamics: Uncertainty quantification using interval analysis in molecular dynamics simulation, AV Tran and Y Wang, COMPUTATIONAL MATERIALS SCIENCE, 127, 141-160 (2017). (DOI: 10.1016/j.commatsci.2016.10.021) abstract

Vibrational spectrum and entropy in simulation of melting, DV Minakov and PR Levashov and VB Fokin, COMPUTATIONAL MATERIALS SCIENCE, 127, 42-47 (2017). (DOI: 10.1016/j.commatsci.2016.10.023) abstract

Reaction characteristics and iron aluminides products analysis of planar interfacial Al/alpha-Fe2O3 nanolaminate, LZ Lin and XL Cheng and B Ma, COMPUTATIONAL MATERIALS SCIENCE, 127, 29-41 (2017). (DOI: 10.1016/j.commatsci.2016.10.009) abstract

Molecular dynamics study on the grain size, temperature, and stress dependence of creep behavior in nanocrystalline nickel, K Nie and WP Wu and XL Zhang and SM Yang, JOURNAL OF MATERIALS SCIENCE, 52, 2180-2191 (2017). (DOI: 10.1007/s10853-016-0506-3) abstract

Growth of zinc oxide nanorod structures: pressure controlled hydrothermal process and growth mechanism, R Vasireddi and B Javvaji and H Vardhan and DR Mahapatra and GM Hegde, JOURNAL OF MATERIALS SCIENCE, 52, 2007-2020 (2017). (DOI: 10.1007/s10853-016-0489-0) abstract

Formation, dissolution and properties of surface nanobubbles, ZZ Che and PE Theodorakis, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 487, 123-129 (2017). (DOI: 10.1016/j.jcis.2016.10.027) abstract

Microscopic Description of the Granular Fluidity Field in Nonlocal Flow Modeling, Q Zhang and K Kamrin, PHYSICAL REVIEW LETTERS, 118, 058001 (2017). (DOI: 10.1103/PhysRevLett.118.058001) abstract

Transport Diffusion of Light Gases in Polyethylene Using Atomistic Simulations, RC Dutta and SK Bhatia, LANGMUIR, 33, 936-946 (2017). (DOI: 10.1021/acs.langmuir.6b04037) abstract

Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface, K Choudhary and FYP Congo and T Liang and C Becker and RG Hennig and F Tavazza, SCIENTIFIC DATA, 4, 160125 (2017). (DOI: 10.1038/sdata.2016.125) abstract

Colloidal polycrystalline monolayers under oscillatory shear, I Buttinoni and M Steinacher and HT Spanke and J Pokki and S Bahmann and B Nelson and G Foffi and L Isa, PHYSICAL REVIEW E, 95, 012610 (2017). (DOI: 10.1103/PhysRevE.95.012610) abstract

A strong diffusive ion mode in dense ionized matter predicted by Langevin dynamics, P Mabey and S Richardson and TG White and LB Fletcher and SH Glenzer and NJ Hartley and J Vorberger and DO Gericke and G Gregori, NATURE COMMUNICATIONS, 8, 14125 (2017). (DOI: 10.1038/ncomms14125) abstract

Examining the role of fluctuations in the early stages of homogenous polymer crystallization with simulation and statistical learning, PM Welch, JOURNAL OF CHEMICAL PHYSICS, 146, 044901 (2017). (DOI: 10.1063/1.4973346) abstract

Surfactants adsorption on crossing stripes and steps, M Suttipong and BP Grady and A Striolo, SOFT MATTER, 13, 862-874 (2017). (DOI: 10.1039/c6sm01854h) abstract

Sorting ring polymers by knot type with modulated nanochannels, M Marenda and E Orlandini and C Micheletti, SOFT MATTER, 13, 795-802 (2017). (DOI: 10.1039/c6sm02551j) abstract

Probing the triplet correlation function in liquid water by experiments and molecular simulations, D Dhabal and KT Wikfeldt and LB Skinner and C Chakravarty and HK Kashyap, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 3265-3278 (2017). (DOI: 10.1039/c6cp07599a) abstract

Thermal transport across nanoparticle-fluid interfaces: the interplay of interfacial curvature and nanoparticle-fluid interactions, AS Tascini and J Armstrong and E Chiavazzo and M Fasano and P Asinari and F Bresme, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 3244-3253 (2017). (DOI: 10.1039/c6cp06403e) abstract

On the domain size effect of thermal conductivities from equilibrium and nonequilibrium molecular dynamics simulations, ZY Wang and XL Ruan, JOURNAL OF APPLIED PHYSICS, 121, 044301 (2017). (DOI: 10.1063/1.4974884) abstract

Shock-induced migration of Sigma 3 < 110 > grain boundaries in Cu, XJ Long and L Wang and B Li and J Zhu and SN Luo, JOURNAL OF APPLIED PHYSICS, 121, 045904 (2017). (DOI: 10.1063/1.4974958) abstract

Effect of rate dependence of crack propagation processes on amorphization in Al, PT Li and YQ Yang and X Luo and N Jin and G Liu and CD Kou and ZQ Feng, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 684, 71-77 (2017). (DOI: 10.1016/j.msea.2016.12.053) abstract

Molecular dynamics simulations of polymer crystallization under confinement: Entanglement effect, CF Luo and M Kroger and JU Sommer, POLYMER, 109, 71-84 (2017). (DOI: 10.1016/j.polymer.2016.12.011) abstract

H4-alkanes: A new class of hydrogen storage material?, D Harrison and E Welchman and T Thonhauser, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 42, 2223-2228 (2017). (DOI: 10.1016/j.ijhydene.2016.12.144) abstract

Multiscale Computational Design of Core/Shell Nanoparticles for Oxygen Reduction Reaction, ZZ Chen and X Zhang and G Lu, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 1964-1973 (2017). (DOI: 10.1021/acs.jpcc.6b11337) abstract

H-2/CH4 Gas Separation by Variation in Pore Geometry of Nanoporous Graphene, B Raghavan and T Gupta, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 1904-1909 (2017). (DOI: 10.1021/acs.jpcc.6b08662) abstract

Modeling of Extended N-H Solids at High Pressures, IG Batyrev, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 638-647 (2017). (DOI: 10.1021/acs.jpca.6b08255) abstract

Surface Orientation and Temperature Effects on the Interaction of Silicon with Water: Molecular Dynamics Simulations Using ReaxFF Reactive Force Field, JL Wen and TB Ma and WW Zhang and ACT van Duin and XC Lu, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 587-594 (2017). (DOI: 10.1021/acs.jpca.6b11310) abstract

Dynamic Fluctuation of U3+ Coordination Structure in the Molten LiCl- KCl Eutectic via First Principles Molecular Dynamics Simulations, XJ Li and J Song and SP Shi and LM Yan and ZC Zhang and T Jiang and SM Peng, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 571-578 (2017). (DOI: 10.1021/acs.jpca.6b10193) abstract

Molecular dynamics simulation of the plastic behavior anisotropy of shock-compressed monocrystal nickel, YZ Chen and LC Zhou and WF He and Y Sun and YH Li and Y Jiao and SH Luo, EUROPEAN PHYSICAL JOURNAL B, 90, 16 (2017). (DOI: 10.1140/epjb/e2016-70388-7) abstract

Thermal conductivity of graphene nanoribbons under shear deformation: A molecular dynamics simulation, C Zhang and XL Hao and CX Wang and N Wei and T Rabczuk, SCIENTIFIC REPORTS, 7, 41398 (2017). (DOI: 10.1038/srep41398) abstract

Thermoelectric properties of crystalline and amorphous polypyrrole: A computational study, C Li and H Ma and ZT Tian, APPLIED THERMAL ENGINEERING, 111, 1441-1447 (2017). (DOI: 10.1016/j.applthermaleng.2016.08.154) abstract

Contorted Octabenzocircumbiphenyl Sorts Semiconducting Single Walled Carbon Nanotubes with Structural Specificity, J Gao and N Sengar and Y Wu and S Jockusch and C Nuckolls and P Clancy and YL Loo, CHEMISTRY OF MATERIALS, 29, 595-604 (2017). (DOI: 10.1021/acs.chemmater.6b04018) abstract

Insight into the Dispersion Mechanism of Polymer-Grafted Nanorods in Polymer Nanocomposites: A Molecular Dynamics Simulation Study, JX Shen and X Li and XJ Shen and J Liu, MACROMOLECULES, 50, 687-699 (2017). (DOI: 10.1021/acs.macromol.6b02284) abstract

Molecular Dynamics Simulation of Alkylthiol Self-Assembled Monolayers on Liquid Mercury, A Iakovlev and D Bedrov and M Muller, LANGMUIR, 33, 744-754 (2017). (DOI: 10.1021/acs.langmuir.6b03774) abstract

Molecular-Scale Biophysical Modulation of an Endothelial Membrane by Oxidized Phospholipids, MAA Ayee and E LeMaster and TP Shingh and DK Singh and N Barbera and D Soni and C Tiruppathi and PV Subbaiah and E Berdyshev and I Bronova and M Cho and BS Akpa and I Levitan, BIOPHYSICAL JOURNAL, 112, 325-338 (2017). (DOI: 10.1016/j.bpj.2016.12.002) abstract

The contribution of propagons and diffusons in heat transport through calcium-silicate-hydrates, Y Zhou and A Morshedifard and J Lee and MJA Qomi, APPLIED PHYSICS LETTERS, 110, 043104 (2017). (DOI: 10.1063/1.4975159) abstract

Directional melting of alumina via polarized microwave heating, Y Hu and A Nakano and J Wang, APPLIED PHYSICS LETTERS, 110, 044102 (2017). (DOI: 10.1063/1.4973698) abstract

Length-scale and strain rate-dependent mechanism of defect formation and fracture in carbon nanotubes under tensile loading, B Javvaji and S Raha and DR Mahapatra, JOURNAL OF NANOPARTICLE RESEARCH, 19, 37 (2017). (DOI: 10.1007/s11051-016-3735-0) abstract

Can multi-biaxial mesogenic mixtures favour biaxial nematics? A computer simulation study, L Querciagrossa and M Ricci and R Berardi and C Zannoni, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 2286-2294 (2017). (DOI: 10.1039/c6cp05117k) abstract

On the role of the termolecular reactions 2O(2) + H-2 -> 2HO(2) and 2O(2) + H-2 -> H + HO2 + O-2 in formation of the first radicals in hydrogen combustion: ab initio predictions of energy barriers, M Monge- Palacios and H Rafatijo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 2175-2185 (2017). (DOI: 10.1039/c6cp07029a) abstract

Decoupling of viscosity and relaxation processes in supercooled water: a molecular dynamics study with the TIP4P/2005f model, E Guillaud and S Merabia and D de Ligny and L Joly, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 2124-2130 (2017). (DOI: 10.1039/c6cp07863j) abstract

Giant reduction of thermal conductivity in a two-dimensional nitrogenated holey C2N nanosheet, TT Zhang and LY Zhu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 1757-1761 (2017). (DOI: 10.1039/c6cp05637g) abstract

DNA packaging in viral capsids with peptide arms, QQ Cao and M Bachmann, SOFT MATTER, 13, 600-607 (2017). (DOI: 10.1039/c6sm02259f) abstract

Identifying two regimes of slip of simple fluids over smooth surfaces with weak and strong wall-fluid interaction energies, HB Hu and LY Bao and NV Priezjev and K Luo, JOURNAL OF CHEMICAL PHYSICS, 146, 034701 (2017). (DOI: 10.1063/1.4973640) abstract

Bridging the gap between atomistic and macroscopic models of homogeneous nucleation, BQ Cheng and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 146, 034106 (2017). (DOI: 10.1063/1.4973883) abstract

Understanding thermal transport in asymmetric layer hexagonal boron nitride heterostructure, JC Zhang and XY Wang and Y Hong and QG Xiong and J Jiang and YN Yue, NANOTECHNOLOGY, 28, 035404 (2017). (DOI: 10.1088/1361-6528/28/3/035404) abstract

Quantum transport localization through graphene, S Srivastava and H Kino and S Nakaharai and E Verveniotis and Y Okawa and S Ogawa and C Joachim and M Aono, NANOTECHNOLOGY, 28, 035703 (2017). (DOI: 10.1088/1361-6528/28/3/035703) abstract

Origins of Ripples in CVD-Grown Few-layered MoS2 Structures under Applied Strain at Atomic Scales, J Wang and RR Namburu and M Dubey and AM Dongare, SCIENTIFIC REPORTS, 7, 40862 (2017). (DOI: 10.1038/srep40862) abstract

The role of configurational disorder on plastic and dynamic deformation in Cu64Zr36 metallic glasses: A molecular dynamics analysis, SD Feng and KC Chan and SH Chen and L Zhao and RP Liu, SCIENTIFIC REPORTS, 7, 40969 (2017). (DOI: 10.1038/srep40969) abstract

Nanoscale Dynamics versus Surface Interactions: What Dictates Osmotic Transport?, C Lee and C Cottin-Bizonne and R Fulcrand and L Joly and C Ybert, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 478-483 (2017). (DOI: 10.1021/acs.jpclett.6b02753) abstract

Correlated Rectification Transport in Ultranarrow Charged Nanocones, W Li and YG Yan and MH Wang and P Kral and CL Dai and J Zhang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 435-439 (2017). (DOI: 10.1021/acs.jpclett.6b02640) abstract

Force-Field Prediction of Materials Properties in Metal-Organic Frameworks, PG Boyd and SM Moosavi and M Witman and B Smit, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 357-363 (2017). (DOI: 10.1021/acs.jpclett.6b02532) abstract

Observation and Analysis of Water Transport through Graphene Oxide Interlamination, B Chen and HF Jiang and X Liu and XJ Hu, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 1321-1328 (2017). (DOI: 10.1021/acs.jpcc.6b09753) abstract

Nanochimneys: Topology and Thermal Conductance of 3D Nanotube-Graphene Cone Junctions, Z Zhang and A Kutana and A Roy and BI Yakobson, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 1257-1262 (2017). (DOI: 10.1021/acs.jpcc.6b11350) abstract

Dielectric Properties of Organic Solvents in an Electric Field, IN Daniels and ZX Wang and BB Laird, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 1025-1031 (2017). (DOI: 10.1021/acs.jpcc.6b10896) abstract

Dynamic behavior of a black phosphorus and carbon nanotube composite system, J Shi and HF Cai and K Cai and QH Qin, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 025304 (2017). (DOI: 10.1088/1361-6463/50/2/025304) abstract

Screw-Dislocation-Induced Strengthening-Toughening Mechanisms in Complex Layered Materials: The Case Study of Tobermorite, N Zhang and P Carrez and R Shahsavari, ACS APPLIED MATERIALS & INTERFACES, 9, 1496-1506 (2017). (DOI: 10.1021/acsami.6b13107) abstract

Mesoscale Particle-Based Model of Electrophoretic Deposition, B Giera and LA Zepeda-Ruiz and AJ Pascall and TH Weisgraber, LANGMUIR, 33, 652-661 (2017). (DOI: 10.1021/acs.langmuir.6b04010) abstract

Data mining of molecular dynamics data reveals Li diffusion characteristics in garnet Li7La3Zr2O12, C Chen and ZH Lu and F Ciucci, SCIENTIFIC REPORTS, 7, 40769 (2017). (DOI: 10.1038/srep40769) abstract

Amorphization-assisted nanoscale wear during the running-in process, XL Hu and MVP Altoe and A Martini, WEAR, 370, 46-50 (2017). (DOI: 10.1016/j.wear.2016.11.004) abstract

Tool microstructure impact on the wear behavior of ferrite iron during nanoscratching: An atomic level simulation, AT AlMotasem and J Bergstrom and A Gaard and P Krakhmalev and LJ Holleboom, WEAR, 370, 39-45 (2017). (DOI: 10.1016/j.wear.2016.11.008) abstract

Understanding the effect of temperature on the interfacial behavior of CFRP-wood composite via molecular dynamics simulations, LH Tam and A Zhou and ZC Yu and QW Qiu and D Lau, COMPOSITES PART B-ENGINEERING, 109, 227-237 (2017). (DOI: 10.1016/j.compositesb.2016.10.030) abstract

Influence of intrinsic kink-like defects on screw dislocation coherent twin boundary interactions in copper, QJL Fang and F Sansoz, ACTA MATERIALIA, 123, 383-393 (2017). (DOI: 10.1016/j.actamat.2016.10.032) abstract

Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys, WS Ko and SB Maisel and B Grabowski and JB Jeon and J Neugebauer, ACTA MATERIALIA, 123, 90-101 (2017). (DOI: 10.1016/j.actamat.2016.10.019) abstract

The effect of inclination angle on the plastic deformation behavior of bicrystalline silver nanowires with Sigma 3 asymmetric tilt grain boundaries, L Yuan and P Jing and DB Shan and B Guo, APPLIED SURFACE SCIENCE, 392, 1153-1164 (2017). (DOI: 10.1016/j.apsusc.2016.09.123) abstract

Molecular dynamics simulation of plasticity in VN(001) crystals under nanoindentation with a spherical indenter, T Fu and XH Peng and C Wang and ZJ Lin and XS Chen and N Hu and ZC Wang, APPLIED SURFACE SCIENCE, 392, 942-949 (2017). (DOI: 10.1016/j.apsusc.2016.09.130) abstract

Conformation evolution of oil contaminants onto aluminum oxide surface in aqueous solution: The effect of surface coverage, WK Xie and HT Liu and YZ Sun and HY Fu and YC Liang, APPLIED SURFACE SCIENCE, 392, 747-759 (2017). (DOI: 10.1016/j.apsusc.2016.09.101) abstract

Solar wind ion impacts into ice surfaces: A molecular-dynamics study using the REAX force field, C Anders and HM Urbassek, ICARUS, 282, 351-362 (2017). (DOI: 10.1016/j.icarus.2016.09.037) abstract

Aromatic polyamides containing trityl substituted triphenylamine: Gas transport properties and molecular dynamics simulations, S Bisoi and AK Mandal and V Padmanabhan and S Banerjee, JOURNAL OF MEMBRANE SCIENCE, 522, 77-90 (2017). (DOI: 10.1016/j.memsci.2016.09.007) abstract

Temperature effects on the mobility of pyramidal < c plus a > dislocations in magnesium, HD Fan and QY Wang and XB Tian and JA El- Awady, SCRIPTA MATERIALIA, 127, 68-71 (2017). (DOI: 10.1016/j.scriptamat.2016.09.002) abstract

Determination of accurate, mean bond lengths from radial distribution functions, SV Sukhomlinov and MH Muser, JOURNAL OF CHEMICAL PHYSICS, 146, 024506 (2017). (DOI: 10.1063/1.4973804) abstract

Fast simulation of Brownian dynamics in a crowded environment, S Smith and R Grima, JOURNAL OF CHEMICAL PHYSICS, 146, 024105 (2017). (DOI: 10.1063/1.4973606) abstract

Pressure effects on structure and dynamics of metallic glass-forming liquid, YC Hu and PF Guan and Q Wang and Y Yang and HY Bai and WH Wang, JOURNAL OF CHEMICAL PHYSICS, 146, 024507 (2017). (DOI: 10.1063/1.4973919) abstract

Thermodynamic origins of the solvent-dependent stability of lithium polysulfides from first principles, TA Pascal and KH Wujcik and DYR Wang and NP Balsara and D Prendergast, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 1441-1448 (2017). (DOI: 10.1039/c6cp06889h) abstract

Phonon transport at interfaces between different phases of silicon and germanium, K Gordiz and A Henry, JOURNAL OF APPLIED PHYSICS, 121, 025102 (2017). (DOI: 10.1063/1.4973573) abstract

Effects of incident N atom kinetic energy on TiN/TiN(001) film growth dynamics: A molecular dynamics investigation, D Edstrom and DG Sangiovanni and L Hultman and I Petrov and JE Greene and V Chirita, JOURNAL OF APPLIED PHYSICS, 121, 025302 (2017). (DOI: 10.1063/1.4972963) abstract

Nanometric Cutting of Silicon with an Amorphous-Crystalline Layered Structure: A Molecular Dynamics Study, JS Wang and FZ Fang and XD Zhang, NANOSCALE RESEARCH LETTERS, 12, 41 (2017). (DOI: 10.1186/s11671-017-1829-y) abstract

Adsorption-induced shape transitions in bistable nanopores with atomically thin walls, OE Shklyaev and MW Cole and VH Crespi, PHYSICAL REVIEW E, 95, 012804 (2017). (DOI: 10.1103/PhysRevE.95.012804) abstract

Mode decomposition based on crystallographic symmetry in the band- unfolding method, Y Ikeda and A Carreras and A Seko and A Togo and I Tanaka, PHYSICAL REVIEW B, 95, 024305 (2017). (DOI: 10.1103/PhysRevB.95.024305) abstract

Tip convolution on HOPG surfaces measured in AM-AFM and interpreted using a combined experimental and simulation approach, XL Hu and N Chan and A Martini and P Egberts, NANOTECHNOLOGY, 28, 025702 (2017). (DOI: 10.1088/0957-4484/28/2/025702) abstract

Molecular Simulation of Gas Solubility in Nitrile Butadiene Rubber, M Khawaja and AP Sutton and AA Mostofi, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 287-297 (2017). (DOI: 10.1021/acs.jpcb.6b09690) abstract

The Dynamics of Water in Porous Two-Dimensional Crystals, SE Strong and JD Eaves, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 189-207 (2017). (DOI: 10.1021/acs.jpcb.6b09387) abstract

On the Role of Nonspherical Cavities in Short Length-Scale Density Fluctuations in Water, GC Sosso and S Caravati and G Rotskoff and S Vaikuntanathan and A Hassanali, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 370-380 (2017). (DOI: 10.1021/acs.jpca.6b11168) abstract

Machine Learning Force Fields: Construction, Validation, and Outlook, V Botu and R Batra and J Chapman and R Ramprasad, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 511-522 (2017). (DOI: 10.1021/acs.jpcc.6b10908) abstract

Diffusion of Biomass Pyrolysis Products in H-ZSM-5 by Molecular Dynamics Simulations, LT Bu and MR Nimlos and DJ Robichaud and S Kim, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 500-510 (2017). (DOI: 10.1021/acs.jpcc.6b10871) abstract

Water Structure and Transport in Zeolites with Pores in One or Three Dimensions from Molecular Dynamics Simulations, KN Han and S Bernardi and LZ Wang and DJ Searles, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 381-391 (2017). (DOI: 10.1021/acs.jpcc.6b10316) abstract

Interlaced, Nanostructured Interface with Graphene Buffer Layer Reduces Thermal Boundary Resistance in Nano/Microelectronic Systems, L Tao and ST Sreenivasan and R Shahsavari, ACS APPLIED MATERIALS & INTERFACES, 9, 989-998 (2017). (DOI: 10.1021/acsami.6b09482) abstract

Ultrahigh Thermal Rectification in Pillared Graphene Structure with Carbon Nanotube-Graphene Intramolecular Junctions, XM Yang and DP Yu and BY Cao and AC To, ACS APPLIED MATERIALS & INTERFACES, 9, 29-35 (2017). (DOI: 10.1021/acsami.6b12853) abstract

Plasma-based water treatment: development of a general mechanistic model to estimate the treatability of different types of contaminants, SM Thagard and GR Stratton and F Dai and CL Bellona and TM Holsen and DG Bohl and E Paek and ERV Dickenson, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 50, 1-13 (2017). (DOI: 10.1088/1361-6463/50/1/014003) abstract

Nonequilibrium self-organization of colloidal particles on substrates: adsorption, relaxation, and annealing, NAM Araujo and CS Dias and MMT da Gama, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 014001 (2017). (DOI: 10.1088/0953-8984/29/1/014001) abstract

Intrusion and extrusion of a liquid on nanostructured surfaces, M Amabili and A Giacomello and S Meloni and CM Casciola, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 014003 (2017). (DOI: 10.1088/0953-8984/29/1/014003) abstract

Entanglements in Glassy Polymer Crazing: Cross-Links or Tubes?, T Ge and C Tzoumanekas and SD Anogiannakis and RS Hoy and MO Robbins, MACROMOLECULES, 50, 459-471 (2017). (DOI: 10.1021/acs.macromol.6b02125) abstract

Chemical Identification at the Solid-Liquid Interface, H Songen and C Marutschke and P Spijker and E Holmgren and I Hermes and R Bechstein and S Klassen and J Tracey and AS Foster and A Kuhnle, LANGMUIR, 33, 125-129 (2017). (DOI: 10.1021/acs.langmuir.6b03814) abstract

Computational Methodologies for Developing Structure-Morphology- Performance Relationships in Organic Solar Cells: A Protocol Review, K Do and MK Ravva and TH Wang and JL Bredas, CHEMISTRY OF MATERIALS, 29, 346-354 (2017). (DOI: 10.1021/acs.chemmater.6b03111) abstract

Computational Chemistry Methods for Nanoporous Materials, JD Evans and G Fraux and R Gaillac and D Kohen and F Trousselet and JM Vanson and FX Coudert, CHEMISTRY OF MATERIALS, 29, 199-212 (2017). (DOI: 10.1021/acs.chemmater.6b02994) abstract

Cooperative Interactions between Different Classes of Disordered Proteins Play a Functional Role in the Nuclear Pore Complex of Baker's Yeast, D Ando and A Gopinathan, PLOS ONE, 12, e0169455 (2017). (DOI: 10.1371/journal.pone.0169455) abstract

Adsorbate-induced lattice deformation in IRMOF-74 series, S Jawahery and CM Simon and E Braun and M Witman and D Tiana and B Vlaisavljevich and B Smit, NATURE COMMUNICATIONS, 8, 13945 (2017). (DOI: 10.1038/ncomms13945) abstract

Coupling between intra- and inter-chain orderings in flow-induced crystallization of polyethylene: A non-equilibrium molecular dynamics simulation study, JS Yang and XL Tang and Z Wang and TY Xu and FC Tian and YX Ji and LB Li, JOURNAL OF CHEMICAL PHYSICS, 146, 014901 (2017). (DOI: 10.1063/1.4973382) abstract

Strain-induced friction anisotropy between graphene and molecular liquids, M Liao and QD To and C Leonard and V Monchiet and VH Vo, JOURNAL OF CHEMICAL PHYSICS, 146, 014707 (2017). (DOI: 10.1063/1.4973384) abstract

Local structure of percolating gels at very low volume fractions, S Griffiths and F Turci and CP Royall, JOURNAL OF CHEMICAL PHYSICS, 146, 014905 (2017). (DOI: 10.1063/1.4973351) abstract

Phononic dissipation during "hot" adatom motion: A QM/Me study of O-2 dissociation at Pd surfaces, VJ Bukas and K Reuter, JOURNAL OF CHEMICAL PHYSICS, 146, 014702 (2017). (DOI: 10.1063/1.4973244) abstract

Exploration of hydrogen bond networks and potential energy surfaces of methanol clusters using a two-stage clustering algorithm, PJ Hsu and KL Ho and SH Lin and JL Kuo, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 544-556 (2017). (DOI: 10.1039/c6cp07120a) abstract

Understanding the self-assembly of amino ester-based benzene-1,3,5-tricarboxamides using molecular dynamics simulations, KK Bejagam and RC Remsing and ML Klein and S Balasubramanian, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 258-266 (2017). (DOI: 10.1039/c6cp06742e) abstract

Structure of aqueous NaOH solutions: insights from neural-network-based molecular dynamics simulations, M Hellstrom and J Behler, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 82-96 (2017). (DOI: 10.1039/c6cp06547c) abstract

Direct mapping of chemical oxidation of individual graphene sheets through dynamic force measurements at the nanoscale, JP Froning and P Lazar and M Pykal and Q Li and MD Dong and R Zboril and M Otyepka, NANOSCALE, 9, 119-127 (2017). (DOI: 10.1039/c6nr05799c) abstract

Structural origin of fractional Stokes-Einstein relation in glass- forming liquids, SP Pan and ZW Wu and WH Wang and MZ Li and LM Xu, SCIENTIFIC REPORTS, 7, 39938 (2017). (DOI: 10.1038/srep39938) abstract

Analytical study of the accuracy of discrete element simulations, KJ Hanley and C O'Sullivan, INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING, 109, 29-51 (2017). (DOI: 10.1002/nme.5275) abstract

DC electric field induced orientation of a graphene in water, RY Dong and P Cao and GX Cao and GJ Hu and BY Cao, ACTA PHYSICA SINICA, 66, 014702 (2017). (DOI: 10.7498/aps.66.014702) abstract

Microstructural evolution in a nanocrystalline Cu-Ta alloy: A combined in-situ TEM and atomistic study, M Rajagopalan and K Darling and S Turnage and RK Koju and B Hornbuckle and Y Mishin and KN Solanki, MATERIALS & DESIGN, 113, 178-185 (2017). (DOI: 10.1016/j.matdes.2016.10.020) abstract

Molecular dynamics simulation on structural evolution during crystallization of rapidly super-cooled Cu50Ni50 alloy, LL Zhou and RY Yang and ZA Tian and YF Mo and RS Liu, JOURNAL OF ALLOYS AND COMPOUNDS, 690, 633-639 (2017). (DOI: 10.1016/j.jallcom.2016.08.173) abstract

Direct Exchange Mechanism for Interlayer Ions in Non-Swelling Clays, LR Pestana and K Kolluri and T Head-Gordon and LN Lammers, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 51, 393-400 (2017). (DOI: 10.1021/acs.est.6b04747) abstract

Development of a molecular dynamic based cohesive zone model for prediction of an equivalent material behavior for Al/Al2O3 composite, A Sazgar and MR Movahhedy and M Mahnama and S Sohrabpour, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 679, 116-122 (2017). (DOI: 10.1016/j.msea.2016.10.001) abstract

Study of Uniaxial Tensile Properties of Hexagonal Boron Nitride Nanoribbons, R Paul and T Tasnim and R Dhar and S Mojumder and S Saha and MA Motalab, TENCON 2017 - 2017 IEEE REGION 10 CONFERENCE, 2783-2788 (2017). abstract

Thermal Transport in Defected Armchair Graphene Nanoribbon: A Molecular Dynamics Study, M Noshin and AI Khan and IA Navid and S Subrina, TENCON 2017 - 2017 IEEE REGION 10 CONFERENCE, 2600-2603 (2017). abstract

The Role of Intermediate Layers in Thermal Transport across GaN/SiC Interfaces, E Lee and T Yoo and TF Luo, PROCEEDINGS OF THE SIXTEENTH INTERSOCIETY CONFERENCE ON THERMAL AND THERMOMECHANICAL PHENOMENA IN ELECTRONIC SYSTEMS ITHERM 2017, 368-372 (2017). abstract

Predicting Phonon Thermal Transport in Strained Two-dimensional Materials: Graphene, Boron Nitride, and Molybdenum Disulfide, C da Silva and CH Amon, PROCEEDINGS OF THE SIXTEENTH INTERSOCIETY CONFERENCE ON THERMAL AND THERMOMECHANICAL PHENOMENA IN ELECTRONIC SYSTEMS ITHERM 2017, 357-362 (2017). abstract

Role Of Carbon Nanotube on the Interfacial Thermal Resistance: A Molecular Dynamics Approach, A Sarode and Z Ahmed and P Basarkar and A Bhargav and D Banerjee, PROCEEDINGS OF THE SIXTEENTH INTERSOCIETY CONFERENCE ON THERMAL AND THERMOMECHANICAL PHENOMENA IN ELECTRONIC SYSTEMS ITHERM 2017, 352-356 (2017). abstract

Elastic behavior of crystalline/amorphous core/shell silicon nanowires, S Das and A Dutta, PROCEEDINGS OF 2ND INTERNATIONAL CONFERENCE ON 2017 DEVICES FOR INTEGRATED CIRCUIT (DEVIC), 514-516 (2017). abstract

Parallel Adaptively Restrained Molecular Dynamics, KK Singh and DF Marin and S Redon, 2017 INTERNATIONAL CONFERENCE ON HIGH PERFORMANCE COMPUTING & SIMULATION (HPCS), 308-314 (2017). (DOI: 10.1109/HPCS.2017.55) abstract

Atomistic Simulations of Elastic-Plastic Deformation in Nickel Single Crystal under Shock Loading, H Liu and J Huang and ZX Zhou and ZX Ma, 14TH HYPERVELOCITY IMPACT SYMPOSIUM (HVIS 2017), 204, 397-404 (2017). (DOI: 10.1016/j.proeng.2017.09.795) abstract

Effect of Surface Roughness and Void Fraction on Thermal Transportation of a Solid: A Molecular Dynamics Study, MR Bin Shahadat and AS Masnoon and S Ahmed and AKMM Morshed, PROCEEDINGS OF THE 1ST INTERNATIONAL CONFERENCE ON MECHANICAL ENGINEERING AND APPLIED SCIENCE (ICMEAS 2017), 1919, UNSP 020037 (2017). (DOI: 10.1063/1.5018555) abstract

Stability of Hydrated Clay Layers from Molecular Simulations, T Honorio and L Brochard and M Vandamme and I Stefanou and S Ghabezloo and M Bornert, POROMECHANICS VI: PROCEEDINGS OF THE SIXTH BIOT CONFERENCE ON POROMECHANICS, 688-695 (2017). abstract

MOLECULAR DYNAMICS SIMULATIONS OF DAMAGE CASCADES CREATION IN OXIDE- PARTICLE-EMBEDDED Fe, AM Mustafa and ZY Li and L Shao, PROCEEDINGS OF THE 25TH INTERNATIONAL CONFERENCE ON NUCLEAR ENGINEERING, 2017, VOL 5, V005T05A036-1 (2017). abstract

Influences of ambient temperature, charge density on wettability properties of monolayer MoS2 films, HM Ye and MW Zhao and ML Li and WD Wang, 2017 IEEE 12TH INTERNATIONAL CONFERENCE ON NANO/MICRO ENGINEERED AND MOLECULAR SYSTEMS (NEMS), 595-598 (2017). abstract

Bending and Vibration of Monolayer MoS2 Beams by Molecular Dynamics Simulations, ML Li and HL Hu and WD Wang, 2017 IEEE 12TH INTERNATIONAL CONFERENCE ON NANO/MICRO ENGINEERED AND MOLECULAR SYSTEMS (NEMS), 583-586 (2017). abstract

Towards Bridging the Data Exchange Gap Between Atomistic Simulation and Larger Scale Models, D Reith and M Christensen and W Wolf and E Wimmer and GJ Schmitz, PROCEEDINGS OF THE 4TH WORLD CONGRESS ON INTEGRATED COMPUTATIONAL MATERIALS ENGINEERING (ICME 2017), 45-55 (2017). (DOI: 10.1007/978-3-319-57864-4_5) abstract

Molecular dynamics simulations of GaAs-crystal surface modifications during nanoindentation with AFM tip, ND Prasolov and PN Brunkov and AA Gutkin, 4TH INTERNATIONAL SCHOOL AND CONFERENCE ON OPTOELECTRONICS, PHOTONICS, ENGINEERING AND NANOSTRUCTURES (SAINT PETERSBURG OPEN 2017), 917, 092018 (2017). (DOI: 10.1088/1742-6596/917/9/092018) abstract

PENETRATION OF HYDROGEN INTO ALPHA-FE: A MOLECULAR DYNAMICS STUDY, XY Li and TC Cui and YZ Zhao and JY Zheng and P Xu, PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2017, VOL 1B, V01BT01A047 (2017). abstract

Modeling of Crack Growth under Mixed-Mode Loading by a Molecular Dynamics Method and a Linear Fracture Mechanics Approach, LV Stepanova, MECHANICS, RESOURCE AND DIAGNOSTICS OF MATERIALS AND STRUCTURES (MRDMS-2017), 1915, UNSP 040059 (2017). (DOI: 10.1063/1.5017407) abstract

MOLECULAR DYNAMICS STUDY ON THERMAL RESISTANCE BETWEEN AMORPHOUS SILICA NANOPARTICLES, FH Meng and J Liu and RF Richards, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE, 2017, VOL 2, UNSP V002T13A002 (2017). abstract

MULTISCALE SIMULATION OF SURFACE NANOSTRUCTURE EFFECT ON BUBBLE NUCLEATION, YJ Mao and B Zhang and CL Chen and YW Zhang, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE, 2017, VOL 2, UNSP V002T13A010 (2017). abstract

ADSORPTION AND CAPILLARY CONDENSATION IN NANOGAP WITH NANOPOSTS, T Avanessian and G Hwang, PROCEEDINGS OF THE ASME SUMMER HEAT TRANSFER CONFERENCE, 2017, VOL 2, UNSP V002T13A008 (2017). abstract

BENCHMARK ANALYSIS OF DUCTILE FRACTURE SIMULATION FOR CIRCUMFERENTIALLY CRACKED PIPES SUBJECTED TO BENDING, N Miura and T Kumagai and M Kikuchi and A Takahashi and YJ Kim and T Nagashima and Y Wada, PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2017, VOL 6A, UNSP V06AT06A002-01 (2017). abstract

Molecular dynamics study of wettability and pitch effects on maximum critical heat flux in evaporation and pool boiling heat transfer, R Diaz and ZX Guo, NUMERICAL HEAT TRANSFER PART A-APPLICATIONS, 72, 891-903 (2017). (DOI: 10.1080/10407782.2017.1412710) abstract

Molecular Dynamics Study of N-Formyl Morpholine Surfactant In CO2/H2O/Oil Interfacial System, J Selvag and T Kuznetsova and B Kvamme, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2017 (ICCMSE-2017), 1906, UNSP 200017-1 (2017). (DOI: 10.1063/1.5012493) abstract

Grain Boundary Effect on Radiation Damage in Fe-Cr Alloy, KP Zolnikov and AV Korchuganov and DS Kryzhevich, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2017 (AMHS'17), 1909, UNSP 020239 (2017). (DOI: 10.1063/1.5013920) abstract

Molecular Dynamics Study of Acoustic Emission from Individual Lattice Defects, AY Nikonov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2017 (AMHS'17), 1909, UNSP 020151 (2017). (DOI: 10.1063/1.5013832) abstract

Multiscale Simulation of Mechanical Properties of TiNb Alloy, AY Nikonov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2017 (AMHS'17), 1909, UNSP 020152 (2017). (DOI: 10.1063/1.5013833) abstract

Influence of Vibration on Acoustic Emission during Mechanical Treatment. Molecular Dynamics Study, AY Nikonov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2017 (AMHS'17), 1909, UNSP 020150 (2017). (DOI: 10.1063/1.5013831) abstract

Modification of Grain Structure of the Near-Surface Layer in Aluminum under High Energy Impact, DS Kryzhevich and AV Korchuganov and KP Zolnikov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2017 (AMHS'17), 1909, UNSP 020109-1 (2017). (DOI: 10.1063/1.5013790) abstract

Stability of Localized Nonequilibrium Structural States in Nickel under External Loading, AV Korchuganov and KP Zolnikov and DS Kryzhevich, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2017 (AMHS'17), 1909, UNSP 020097-1 (2017). (DOI: 10.1063/1.5013778) abstract

About Vortex-Like Atomic Motion in a Loaded Single Crystal, AI Dmitriev and AY Nikonov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2017 (AMHS'17), 1909, UNSP 020034 (2017). (DOI: 10.1063/1.5013715) abstract

Thermal conductivity of disperse insulation materials and their mixtures, V Geza and A Jakovics and S Gendelis and I Usilonoks and J Timofejevs, 3RD INTERNATIONAL CONFERENCE ON INNOVATIVE MATERIALS, STRUCTURES AND TECHNOLOGIES (IMST 2017), 251, UNSP 012012 (2017). (DOI: 10.1088/1757-899X/251/1/012012) abstract

Extraction of Fragments and Waves After Impact Damage in Particle-Based Simulations, P Diehl and M Bussler and D Pfluger and S Frey and T Ertl and F Sadlo and MA Schweitzer, MESHFREE METHODS FOR PARTIAL DIFFERENTIAL EQUATIONS VIII, 115, 17-34 (2017). (DOI: 10.1007/978-3-319-51954-8_2) abstract

MOLECULAR DYNAMIC SIMULATION OF WATER FLOW IN CARBON NANOTUBE, H Esmaeilzadeh and JW Su and CF Su and SQ Ji and M Charmchi and HW Sun, PROCEEDINGS OF THE ASME 15TH INTERNATIONAL CONFERENCE ON NANOCHANNELS, MICROCHANNELS, AND MINICHANNELS, 2017, UNSP V001T11A00 (2017). abstract

MOLECULAR DYNAMIC SIMULATION OF PRESSURE DROP OF WATER FLOW IN CARBON NANOTUBE IN PRESENCE OF TWO RESERVOIRS AND MOVABLE PISTONS, H Esmaeilazadez and JW Su and M Charmchi and HW Sun, PROCEEDINGS OF THE ASME 15TH INTERNATIONAL CONFERENCE ON NANOCHANNELS, MICROCHANNELS, AND MINICHANNELS, 2017, UNSP V001T15A001 (2017). abstract

Exploring the Effect of Compiler Optimizations on the Reliability of HPC Applications, RA Ashraf and R Gioiosa and G Kestor and RF DeMara, 2017 IEEE INTERNATIONAL PARALLEL AND DISTRIBUTED PROCESSING SYMPOSIUM WORKSHOPS (IPDPSW), 1274-1283 (2017). (DOI: 10.1109/IPDPSW.2017.7) abstract

Double reorientation in < 110 > Cu nanowires, P Rohith and G Sainath and BK Choudhary, PHILOSOPHICAL MAGAZINE LETTERS, 97, 408-416 (2017). (DOI: 10.1080/09500839.2017.1390618) abstract

MOLECULAR DYNAMICS STUDY OF LUBRICANT EVAPORATION AND FRAGMENTATION IN HEAT-ASSISTED MAGNETIC RECORDING WITH PULSED LASER HEATING, YW Seo and A Rosenkranz and K Morris and FE Talke, PROCEEDINGS OF THE ASME 26TH ANNUAL CONFERENCE ON INFORMATION STORAGE AND PROCESSING SYSTEMS, 2017, UNSP V001T01A017 (2017). abstract

Lattice Thermal Conductivity of Pristine Si Nanowires: Classical Nonequilibrium Molecular Dynamics Study, M Park and YS Kim, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 21, 278-286 (2017). (DOI: 10.1080/15567265.2017.1308979) abstract

Modeling Water Flow Through Carbon Nanotube Membranes with Entrance/Exit Effects, ME Suk and NR Aluru, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 21, 247-262 (2017). (DOI: 10.1080/15567265.2017.1355949) abstract

On the Extraction of HCl and H2PtCl6 by Tributyl Phosphate: A Mode of Action Study, KJ MacRuary and RJ Gordon and RA Grant and S Woollam and RJ Ellis and PA Tasker and JB Love and CA Morrison, SOLVENT EXTRACTION AND ION EXCHANGE, 35, 531-548 (2017). (DOI: 10.1080/07366299.2017.1379724) abstract

The diffusion behavior and capacitance of tetraethylammonium/tetrafluoroborate ions in acetonitrile with different molar concentrations: a molecular dynamics study, PY Yang and SP Ju and HS Hsieh and JS Lin, RSC ADVANCES, 7, 55044-55050 (2017). (DOI: 10.1039/c7ra09465e) abstract

Molecular dynamics simulation of the mechanical properties of multilayer graphene oxide nanosheets, X Zhang and SY Liu and H Liu and JW Zhang and XN Yang, RSC ADVANCES, 7, 55005-55011 (2017). (DOI: 10.1039/c7ra10273a) abstract

Mechanisms of crack propagation in nanoscale single crystal, bicrystal and tricrystal nickels based on molecular dynamics simulation, YQ Zhang and SY Jiang and XM Zhu and YA Zhao, RESULTS IN PHYSICS, 7, 1722-1733 (2017). (DOI: 10.1016/j.rinp.2017.04.039) abstract

Features of Structural Changes in the Near-Surface Aluminum Layer Under Various Schemes of Ion Implantation, DS Kryzhevich and KP Zolnikov and AV Korchuganov, PROCEEDINGS OF THE XXV CONFERENCE ON HIGH-ENERGY PROCESSES IN CONDENSED MATTER (HEPCM 2017), 1893, UNSP 030126-1 (2017). (DOI: 10.1063/1.5007584) abstract

Nanopowder Synthesis Based on Electric Explosion Technology, DS Kryzhevich and KP Zolnikov and AV Korchuganov and SG Psakhie, PROCEEDINGS OF THE XXV CONFERENCE ON HIGH-ENERGY PROCESSES IN CONDENSED MATTER (HEPCM 2017), 1893, UNSP 030125-1 (2017). (DOI: 10.1063/1.5007583) abstract

Simulation of Ti-Al Intermetallic Compound Synthesis Using Cold Spraying, SP Kiselev and NS Ryashin and EA Maximovsky and VP Kiselev and AA Filippov and AA Polukhin, PROCEEDINGS OF THE XXV CONFERENCE ON HIGH-ENERGY PROCESSES IN CONDENSED MATTER (HEPCM 2017), 1893, UNSP 030036-1 (2017). (DOI: 10.1063/1.5007494) abstract

Molecular Dynamics Simulation of Shock-Wave Loading of Copper and Titanium, AV Bolesta and VM Fomin, PROCEEDINGS OF THE XXV CONFERENCE ON HIGH-ENERGY PROCESSES IN CONDENSED MATTER (HEPCM 2017), 1893, UNSP 020008-1 (2017). (DOI: 10.1063/1.5007446) abstract

Temperature Effects on Tensile and Compressive Mechanical Behaviors of C-S-H Structure via Atomic Simulation, H Xin and WH Lin and J Fu and W Li and ZH Wang, JOURNAL OF NANOMATERIALS, 8476258 (2017). (DOI: 10.1155/2017/8476258) abstract

A GENERALIZED MODEL FOR DYNAMIC CONTACT ANGLE, JJ Thalakkottor and K Mohseni, PROCEEDINGS OF THE ASME FLUIDS ENGINEERING DIVISION SUMMER MEETING, 2017, VOL 1C, UNSP V01CT23A001 (2017). abstract

MOLECULAR DYNAMICS SIMULATION OF NUCLEATION AND GROWTH OF DEFECTS IN THE ALLOY FE-CR IN THE CONDITIONS OF HIGH-ENERGY LOADING, KP Zolnikov and AV Korchuganov and DS Kryzhevich, COMPUTATIONAL PLASTICITY XIV: FUNDAMENTALS AND APPLICATIONS, 982-988 (2017). abstract

COMPUTER SIMULATION OF SURFACE MODIFICATION OF AL CRYSTALLITE UNDER HIGH ENERGY TREATMENT, DS Kryzhevich and AV Korchuganov and KP Zolnikov, COMPUTATIONAL PLASTICITY XIV: FUNDAMENTALS AND APPLICATIONS, 956-962 (2017). abstract

Efficient implementation of superquadric particles in Discrete Element Method within an open-source framework, A Podlozhnyuk and S Pirker and C Kloss, COMPUTATIONAL PARTICLE MECHANICS, 4, 101-118 (2017). (DOI: 10.1007/s40571-016-0131-6) abstract

Chemically specific coarse-grained models to investigate the structure of biomimetic membranes, M Kowalik and AB Schantz and A Naqi and YX Shen and I Sines and JK Maranas and M Kumar, RSC ADVANCES, 7, 54756-54771 (2017). (DOI: 10.1039/c7ra10573h) abstract

Desalination by dragging water using a low-energy nano-mechanical device of porous graphene, JL Rivera and F Villanueva-Mejia and P Navarro-Santos and FW Starr, RSC ADVANCES, 7, 53729-53739 (2017). (DOI: 10.1039/c7ra09847b) abstract

Modeling of IR Spectra for Nerve Agent-Sorbent Binding, MR Papantonakis and CA Roberts and A Shabaev and Y Kim and RA McGill and CA Kendziora and R Furstenberg and SG Lambrakos, INFRARED SENSORS, DEVICES, AND APPLICATIONS VII, 10404, UNSP 104040Q (2017). (DOI: 10.1117/12.2272767) abstract

Parametric study on Topology of carbon Nanotubes Effects on Mechanical properties, S Thamaraikannan and SC Pradhan and MR Sunny, MATERIALS TODAY-PROCEEDINGS, 4, 9117-9125 (2017). abstract

Size-dependent Phase Transformation and Fracture of ZnO Nanowires, JY He and JY Wu and S Nagao and LJ Qiao and ZL Zhang, 2016 IUTAM SYMPOSIUM ON NANOSCALE PHYSICAL MECHANICS, 21, 86-93 (2017). (DOI: 10.1016/j.piutam.2017.03.041) abstract

Mechanics of materials creation: nanotubes, graphene, carbyne, borophenes, JM Alred and N Gupta and MJ Liu and ZH Zhang and BI Yakobson, 2016 IUTAM SYMPOSIUM ON NANOSCALE PHYSICAL MECHANICS, 21, 17-24 (2017). (DOI: 10.1016/j.piutam.2017.03.032) abstract

The effect of chemical functionalisation on nanoporous energy absorption system, JH Pu and GX Li and GH Tang and HY Sun and D Niu, MOLECULAR SIMULATION, 43, 1442-1447 (2017). (DOI: 10.1080/08927022.2017.1319057) abstract

Strong effect of the interaction potential cut-off on the crystallinity of films grown by simulations, M Matas and J Houska, MOLECULAR SIMULATION, 43, 1436-1441 (2017). (DOI: 10.1080/08927022.2017.1319056) abstract

Interaction between lattice dislocations and low-angle grain boundaries in Ni via molecular dynamics simulations, Y Gao and ZH Jin, MOLECULAR SIMULATION, 43, 1172-1178 (2017). (DOI: 10.1080/08927022.2017.1356457) abstract

Evolution of bubbles in decomposition and replacement process of methane hydrate, YN Liu and L Zhao and S Deng and DS Bai, MOLECULAR SIMULATION, 43, 1061-1073 (2017). (DOI: 10.1080/08927022.2017.1359745) abstract

Role of chemical short-range order in atomic dynamics decoupling, CH Li and YW Luan and XJ Han and JG Li, MOLECULAR SIMULATION, 43, 1056-1060 (2017). (DOI: 10.1080/08927022.2017.1342121) abstract

Removal of arsenic ions using hexagonal boron nitride and graphene nanosheets: a molecular dynamics study, R Srivastava and A Kommu and N Sinha and JK Singh, MOLECULAR SIMULATION, 43, 985-996 (2017). (DOI: 10.1080/08927022.2017.1321754) abstract

Stress fluctuations and elasticity in one- and two-component cubic crystals, D Li and H Xu, MOLECULAR PHYSICS, 115, 3104-3116 (2017). (DOI: 10.1080/00268976.2017.1349348) abstract

Molecular dynamics simulation of interfaces and microstructure evolution during high-speed sliding, K Chen and LB Wang and YT Chen and QW Wang, NUMERICAL HEAT TRANSFER PART A-APPLICATIONS, 72, 519-535 (2017). (DOI: 10.1080/10407782.2017.1386513) abstract

Simulations of the effects of filler aggregation and filler-rubber bond on the elongation behavior of filled cross-linked rubber by coarse- grained molecular dynamics, H Yagyu, SOFT MATERIALS, 15, 263-271 (2017). (DOI: 10.1080/1539445X.2017.1352512) abstract

Void growth via atomistic simulation: will the formation of shear loops still grow a void under different thermo-mechanical constraints?, Y Cui and ZT Chen, PHILOSOPHICAL MAGAZINE, 97, 3142-3171 (2017). (DOI: 10.1080/14786435.2017.1369192) abstract

Magnetic structure of 001 tilt grain boundaries in bcc Fe studied viamagnetic potentials, A Mutter and BJ Wang and J Meiser and P Umstatter and HM Urbassek, PHILOSOPHICAL MAGAZINE, 97, 3027-3041 (2017). (DOI: 10.1080/14786435.2017.1364439) abstract

Molecular Dynamic Study of Water-Cluster Structure in PFSA and PFIA Ionomers, VV Atrazhev and TY Astakhova and VI Sultanov and ML Perry and SF Burlatsky, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 164, F1265-F1271 (2017). (DOI: 10.1149/2.0041713jes) abstract

Characterization of thermal and mechanical properties of stanene nanoribbons: a molecular dynamics study, AI Khan and R Paul and S Subrina, RSC ADVANCES, 7, 50485-50495 (2017). (DOI: 10.1039/c7ra09209a) abstract

MOLECULAR DYNAMICS SIMULATIONS OF SHOCK LOADING OF MATERIALS: A REVIEW AND TUTORIAL, MA Wood and MJ Cherukara and E Antillon and A Strachan, REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 30, 30, 43-92 (2017). abstract

Molecular dynamics study on the thermal buckling of carbon nanotubes in the presence of pre-load, F Mehralian and YT Beni and Y Kiani, MATERIALS RESEARCH EXPRESS, 4, 015011 (2017). (DOI: 10.1088/2053-1591/aa576a) abstract

Characterization of the adsorption dynamics of trisodium citrate on gold in water solution, S Monti and G Barcaro and L Sementa and V Carravetta and H Agren, RSC ADVANCES, 7, 49655-49663 (2017). (DOI: 10.1039/c7ra10759e) abstract

Molecular dynamic simulation of nanocrystal formation and tensile deformation of TiAl alloy, PT Li and YQ Yang and ZH Xia and X Luo and N Jin and Y Gao and G Liu, RSC ADVANCES, 7, 48315-48323 (2017). (DOI: 10.1039/c7ra10010h) abstract

The effect of defects on the interfacial mechanical properties of graphene/epoxy composites, MY Li and HLZ Zhou and Y Zhang and YG Liao and HM Zhou, RSC ADVANCES, 7, 46101-46108 (2017). (DOI: 10.1039/c7ra08243f) abstract

Schottky defects induced effects on the behaviors of high velocity shock compression of MgO, CG Zhang and XL Wang and J Zhang and KS Yang and Y Cheng and Z Zeng and XM Zhou and HQ Lin, RSC ADVANCES, 7, 45304-45310 (2017). (DOI: 10.1039/c7ra09303a) abstract

Thermal transport in graphene/stanene heterobilayer nanostructures with vacancies: an equilibrium molecular dynamics study, AI Khan and R Paul and S Subrina, RSC ADVANCES, 7, 44780-44787 (2017). (DOI: 10.1039/c7ra07843a) abstract

All-atom and coarse-grained force fields for polydimethylsiloxane, H Huang and FL Cao and L Wu and H Sun, MOLECULAR SIMULATION, 43, 1513-1522 (2017). (DOI: 10.1080/08927022.2017.1328597) abstract

Mechanical Behavior of Nano Structures Using Atomic-Scale Finite Element Method (AFEM), DA Damasceno and E Mesquita and RNKD Rajapakse, LATIN AMERICAN JOURNAL OF SOLIDS AND STRUCTURES, 14, 2046-2066 (2017). (DOI: 10.1590/1679-78254050) abstract

Ion Diffusivity through the Solid Electrolyte Interphase in Lithium-Ion Batteries, L Benitez and JM Seminario, JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 164, E3159-E3170 (2017). (DOI: 10.1149/2.0181711jes) abstract

A Molecular Dynamics Study of Partitionless Solidification and Melting of Al-Cu Alloys, SK Deb Nath and Y Shibuta and M Ohno and T Takaki and T Mohri, ISIJ INTERNATIONAL, 57, 1774-1779 (2017). (DOI: 10.2355/isijinternational.lSIJlNT-2017-221) abstract

ESTIMATION OF MICROMECHANICAL NiAl SINTERING MODEL PARAMETERS FROM THE MOLECULAR SIMULATIONS, M Mazdziarz and J Rojek and S Nosewicz, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 15, 343-358 (2017). (DOI: 10.1615/IntJMultCompEng.2017020289) abstract

Liquid metals: early contributions and some recent developments, C Regnaut and S Amokrane, CONDENSED MATTER PHYSICS, 20, 33702 (2017). (DOI: 10.5488/CMP.20.33702) abstract

Molecular Dynamics Modeling of the Effect of Nanotwins on the Superelasticity of Single-Crystalline NiTi Alloys, Y Guo and XG Zeng and HY Chen and TX Han and HY Tian and F Wang, ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 7427039 (2017). (DOI: 10.1155/2017/7427039) abstract

Influence of defects on thermal properties of stanene, S Das and T Rakib and S Mojumder and MM Islam and MA Motalab, 7TH BSME INTERNATIONAL CONFERENCE ON THERMAL ENGINEERING (ICTE), 1851, 020035 (2017). (DOI: 10.1063/1.4984664) abstract

Effect of the Orientation of Doped Nanoparticles on Thermal Transportation of a Solid: A Molecular Dynamics Study, MR Bin Shahadat and AS Masnoon and S Ahmed and AKMM Moeshed, 7TH BSME INTERNATIONAL CONFERENCE ON THERMAL ENGINEERING (ICTE), 1851, 020084 (2017). (DOI: 10.1063/1.4984713) abstract

Dependence of Equilibrium Stacking Fault Width on Thickness of Cu Thin Films : A Molecular Dynamics Study, P Rohith and G Sainath and BK Choudhary, 61ST DAE-SOLID STATE PHYSICS SYMPOSIUM, 1832, 080060-1 (2017). (DOI: 10.1063/1.4980520) abstract

Twinning Assisted alpha to omega Phase Transformation in Titanium Single Crystal, S Rawat and N Mitra, 61ST DAE-SOLID STATE PHYSICS SYMPOSIUM, 1832, 030018-1 (2017). (DOI: 10.1063/1.4980197) abstract

Shock-Induced Phase Transition of Single Crystal Copper, A Neogi and N Mitra, 61ST DAE-SOLID STATE PHYSICS SYMPOSIUM, 1832, 030011-1 (2017). (DOI: 10.1063/1.4980190) abstract

Energy level alignment at semiconductor-water interfaces from atomistic and continuum solvation models, L Blumenthal and JM Kahk and R Sundararaman and P Tangney and J Lischner, RSC ADVANCES, 7, 43660-43670 (2017). (DOI: 10.1039/c7ra08357b) abstract

Investigation on dislocation-based mechanisms of void growth and coalescence in single crystal and nanotwinned nickels by molecular dynamics simulation, YQ Zhang and SY Jiang, PHILOSOPHICAL MAGAZINE, 97, 2772-2794 (2017). (DOI: 10.1080/14786435.2017.1352108) abstract

Theoretical Studies for Dendrimer-Based Drug Delivery, M Bello and J Fragoso-Vazquez and J Correa-Basurto, CURRENT PHARMACEUTICAL DESIGN, 23, 3048-3061 (2017). (DOI: 10.2174/1381612823666170228142429) abstract

Mechanisms of subsurface damage and material removal during high speed grinding processes in Ni/Cu multilayers using a molecular dynamics study, QH Fang and Q Wang and J Li and X Zeng and YW Liu, RSC ADVANCES, 7, 42047-42055 (2017). (DOI: 10.1039/C7RA06975H) abstract

MD simulations of mixtures of charged Gay-Berne and Lennard-Jones particles as models of ionic liquid crystals, T Margola and G Saielli and K Satoh, MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 649, 50-58 (2017). (DOI: 10.1080/15421406.2017.1303918) abstract

Room Temperature SiC-SiO2 Wafer Bonding Enhanced by Using an Intermediate Si Nano Layer, F Mu and K Iguchi and H Nakazawa and Y Takahashi and R He and M Fujino and T Suga, ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY, 6, P227-P230 (2017). (DOI: 10.1149/2.0081705jss) abstract

Size dependent deformation behaviour and dislocation mechanisms in < 100 > Cu nanowires, G Sainath and P Rohith and BK Choudhary, PHILOSOPHICAL MAGAZINE, 97, 2632-2657 (2017). (DOI: 10.1080/14786435.2017.1347300) abstract

Multiscale Modeling of Muscular-Skeletal Systems, GS Jung and MJ Buehler, ANNUAL REVIEW OF BIOMEDICAL ENGINEERING, VOL 19, 19, 435-457 (2017). (DOI: 10.1146/annurev-bioeng-071516-044555) abstract

Evaluation of Mechanical Properties of Sigma 5(210)/001 Tilt Grain Boundary with Self-Interstitial Atoms by Molecular Dynamics Simulation, L Zhang and C Lu and LQ Pei and X Zhao and J Zhang and K Tieu, JOURNAL OF NANOMATERIALS, 8296458 (2017). (DOI: 10.1155/2017/8296458) abstract

An atomistic assessment of the impact of flaw orientation on the elastic and failure behavior of single-crystal Si nanometre-thick slabs, WJ Huang and S Bringuier and J Paul and K Simmons-Potter and K Muralidharan and BG Potter, PHILOSOPHICAL MAGAZINE, 97, 2425-2436 (2017). (DOI: 10.1080/14786435.2017.1340686) abstract

Incipient plasticity of diamond during nanoindentation, C Xu and CM Liu and HK Wang, RSC ADVANCES, 7, 36093-36100 (2017). (DOI: 10.1039/c7ra05721k) abstract

Molecular dynamics simulation of low-energy recoil events in titanate pyrochlores, LY Dong and W Setyawan and YH Li and R Devanathan and F Gao, RSC ADVANCES, 7, 35403-35410 (2017). (DOI: 10.1039/c7ra04699e) abstract

Evolution of displacement cascades in Fe-Cr structures with different 001 tilt grain boundaries, M Abu-Shams and W Haider and I Shabib, RADIATION EFFECTS AND DEFECTS IN SOLIDS, 172, 364-378 (2017). (DOI: 10.1080/10420150.2017.1278760) abstract

Molecular dynamics simulations of entangled polymers: The effect of small molecules on the glass transition temperature, E Mahmoudinezhad and A Marquardt and G Eggeler and F Varnik, INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE (ICCS 2017), 108, 265-271 (2017). (DOI: 10.1016/j.procs.2017.05.152) abstract

Molecular Dynamics Study of the Structural Properties with Varying B2O3/SiO2 Ratios in the System CaO-SiO2-B2O3, XP Liang and WT Du and Y Wang, 8TH INTERNATIONAL SYMPOSIUM ON HIGH-TEMPERATURE METALLURGICAL PROCESSING, 757-765 (2017). (DOI: 10.1007/978-3-319-51340-9_73) abstract

Simulation of Tantalum Nanocrystals Under Shock-Wave Loading: Dislocations and Twinning, DR Tramontina and EN Hahn and MA Meyers and EM Bringa, SHOCK COMPRESSION OF CONDENSED MATTER - 2015, 1793, UNSP 070002 (2017). (DOI: 10.1063/1.4971590) abstract

Thermodynamic properties and phase transitions of gamma and liquid uranium: QMD and classical MD modeling, KP Migdal and PA Pokatashkin and AV Yanilkin, SHOCK COMPRESSION OF CONDENSED MATTER - 2015, 1793, UNSP 070016 (2017). (DOI: 10.1063/1.4971604) abstract

Shock Hugoniot Behavior of Single Crystal Titanium using Atomistic Simulations, K Mackenchery and A Dongare, SHOCK COMPRESSION OF CONDENSED MATTER - 2015, 1793, UNSP 070001 (2017). (DOI: 10.1063/1.4971589) abstract

Enhanced densification, strength and molecular mechanisms in shock compressed porous silicon, JMD Lane and AP Thompson and TJ Vogler, SHOCK COMPRESSION OF CONDENSED MATTER - 2015, 1793, UNSP 120010 (2017). (DOI: 10.1063/1.4971692) abstract

Quantum and Classical Molecular Dynamics Simulation of Boron Carbide Behavior Under Pressure, P Korotaev and A Kuksin and P Pokatashkin and A Yanilkin, SHOCK COMPRESSION OF CONDENSED MATTER - 2015, 1793, UNSP 070014 (2017). (DOI: 10.1063/1.4971602) abstract

Extending atomistic scale chemistry to mesoscale model of condensed- phase deflagration, K Joshi and S Chaudhuri, SHOCK COMPRESSION OF CONDENSED MATTER - 2015, 1793, UNSP 030025 (2017). (DOI: 10.1063/1.4971483) abstract

Non-Equilibrium Molecular Dynamics Simulations of Spall in Single Crystal Tantalum, EN Hahn and TC Germann and RJ Ravelo and JE Hammerberg and MA Meyers, SHOCK COMPRESSION OF CONDENSED MATTER - 2015, 1793, UNSP 070006 (2017). (DOI: 10.1063/1.4971594) abstract

Nucleation and Evolution of Dynamic Damage at Cu/Pb Interfaces Using Molecular Dynamics, SJ Fensin and SM Valone and EK Cerreta and GT Gray and S Shao, SHOCK COMPRESSION OF CONDENSED MATTER - 2015, 1793, UNSP 070017 (2017). (DOI: 10.1063/1.4971605) abstract

Atomistic Study of Shock Hugoniot of Single Crystal Mg, G Agarwal and AM Dongare, SHOCK COMPRESSION OF CONDENSED MATTER - 2015, 1793, UNSP 070004 (2017). (DOI: 10.1063/1.4971592) abstract

Understanding on the Role of Rare Earth Elemets in Activation of < c plus a > Slip in Magnesium: An Atomistic Approach, HS Jang and KH Kim and NJ Kim and BJ Lee, MAGNESIUM TECHNOLOGY 2017, 491-495 (2017). (DOI: 10.1007/978-3-319-52392-7_67) abstract

Transmutation of Basal Dislocations by 10(1)over-bar2 Twinning in Magnesium, C Barrett and FL Wang and S Agnew and H El Kadiri, MAGNESIUM TECHNOLOGY 2017, 147-152 (2017). (DOI: 10.1007/978-3-319-52392-7_23) abstract

A Novel MPEG-PDLLA-PLL Copolymer for Docetaxel Delivery in Breast Cancer Therapy, LW Tan and JR Peng and Q Zhao and L Zhang and XC Tang and LJ Chen and MY Lei and ZY Qian, THERANOSTICS, 7, 2652-2672 (2017). (DOI: 10.7150/thno.19680) abstract

Investigations on oil detachment from rough surfaces in an aqueous solution, WK Xie and YZ Sun and HT Liu and FH Zhang, RSC ADVANCES, 7, 31049-31060 (2017). (DOI: 10.1039/c7ra04766e) abstract

Influence of normal load on the three-body abrasion behaviour of monocrystalline silicon with ellipsoidal particle, JQ Shi and J Chen and XQ Wei and L Fang and K Sun and JP Sun and J Han, RSC ADVANCES, 7, 30929-30940 (2017). (DOI: 10.1039/c7ra02148h) abstract

First-principles calculation of lithium insertion into homogeneous a-SiC2/5O6/5 as high performance anode, NB Liao and BR Zheng and M Zhang and W Xue, RSC ADVANCES, 7, 30559-30563 (2017). (DOI: 10.1039/c7ra05417c) abstract

Low thermal conductivity in Si/Ge hetero-twinned superlattices, HC Dong and B Wen and YW Zhang and R Melnik, RSC ADVANCES, 7, 29959-29965 (2017). (DOI: 10.1039/c7ra03833j) abstract

Performance of EAM and MEAM Potential for NiTi Alloys: A Comparative Study, Munaji and Sudarno and DL Purwaningroom and R Arifin, 1ST ANNUAL APPLIED SCIENCE AND ENGINEERING CONFERENCE (AASEC), IN CONJUCTION WITH THE INTERNATIONAL CONFERENCE ON SPORT SCIENCE, HEALTH, AND PHYSICAL EDUCATION (ICSSHPE), 180, UNSP 012252 (2017). (DOI: 10.1088/1757-899X/180/1/012252) abstract

COMPARATIVE STUDY OF THE VISCOELASTICITY OF PARYLENE THIN FILMS FOR MEMS USING NANO-DMA AND MOLECULAR DYNAMICS, WS Sui and MS Duvieusart and JH Zhao and YC Tai and YK Lee, 30TH IEEE INTERNATIONAL CONFERENCE ON MICRO ELECTRO MECHANICAL SYSTEMS (MEMS 2017), 468-471 (2017). abstract

Spatial prediction of crystalline defects observed in molecular dynamic simulations of plastic damage, GCL Peterson and D Li and BJ Reich and D Brenner, JOURNAL OF APPLIED STATISTICS, 44, 1761-1784 (2017). (DOI: 10.1080/02664763.2016.1221915) abstract

Evolution pattern of collision cascades in bcc V with different grain boundary structures: an atomic scale study, A Arjhangmehr and SAH Feghhi, PHILOSOPHICAL MAGAZINE, 97, 1803-1823 (2017). (DOI: 10.1080/14786435.2017.1319984) abstract

Movement patterns of ellipsoidal particles with different axial ratios in three-body abrasion of monocrystalline copper: a large scale molecular dynamics study, L Fang and K Sun and JQ Shi and XZ Zhu and YN Zhang and J Chen and JP Sun and J Han, RSC ADVANCES, 7, 26790-26800 (2017). (DOI: 10.1039/c7ra02680c) abstract

Thermal conductivity of multilayer dielectric films from molecular dynamics simulations, L Chen and N Kumari and ST Chen and Y Hou, RSC ADVANCES, 7, 26194-26201 (2017). (DOI: 10.1039/c7ra03275g) abstract

Efficient solvation free energy simulations: impact of soft-core potential and a new adaptive -spacing method, A Mecklenfeld and G Raabe, MOLECULAR PHYSICS, 115, 1322-1334 (2017). (DOI: 10.1080/00268976.2017.1292008) abstract

Rotational behaviour of PEGylated gold nanorods in a lipid bilayer system, PA Oroskar and CJ Jameson and S Murad, MOLECULAR PHYSICS, 115, 1122-1143 (2017). (DOI: 10.1080/00268976.2016.1248515) abstract

Molecular simulation of shale gas adsorption onto overmature type II model kerogen with control microporosity, L Michalec and M Lisal, MOLECULAR PHYSICS, 115, 1086-1103 (2017). (DOI: 10.1080/00268976.2016.1243739) abstract

CONCURRENT ATOMISTIC-CONTINUUM MODEL FOR DEVELOPING SELF-CONSISTENT ELASTIC CONSTITUTIVE MODELING OF CRYSTALLINE SOLIDS WITH CRACKS, JX Zhang and S Chakraborty and S Ghosh, INTERNATIONAL JOURNAL FOR MULTISCALE COMPUTATIONAL ENGINEERING, 15, 99-119 (2017). (DOI: 10.1615/IntJMultCompEng.2017020072) abstract

Effect of applied force and atomic organization of copper on its adhesion to a graphene substrate, S Kumar, RSC ADVANCES, 7, 25118-25131 (2017). (DOI: 10.1039/c7ra01873h) abstract

Self-assembled chiral phosphorus nanotubes from phosphorene: a molecular dynamics study, DX Pan and TC Wang and C Wang and W Guo and YG Yao, RSC ADVANCES, 7, 24647-24651 (2017). (DOI: 10.1039/c7ra03807k) abstract

CHARACTERIZATION OF THREE-CONSTITUENT INTERFACE IN CNT-EMBEDDED NANOCOMPOSITES, N Subramanian and A Rai and A Chattopadhyay, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2016, VOL. 9, V009T12A009 (2017). abstract

UNCERTAINTIES OF THERMAL CONDUCTIVITIES FROM EQUILIBRIUM MOLECULAR DYNAMICS SIMULATIONS, ZY Wang and XL Ruan, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2016, VOL. 8, V008T10A023 (2017). abstract

NANO HEAT PIPE: NONEQUILIBRIUM MOLECULAR DYNAMICS SIMULATION, M Moulod and G Hwang, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2016, VOL. 8, V008T10A021 (2017). abstract

VISCOSITY PREDICTION OF WATER-BASED SILVER NANOFLUID USING EQUILIBRIUM MOLECULAR DYNAMICS, QL Ma and HS Fang, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2016, VOL. 7, V007T09A048 (2017). abstract

Graphene/Sulfur and Graphene oxide/Sulfur composite cathodes for high performance Li-S batteries: A molecular dynamics study, A Dive and R Gonzalez and S Banerjee, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2016, VOL. 6A, V06AT08A036 (2017). abstract

EFFECTS OF INTRINSIC STRAIN ON THE STRUCTURAL STABILITY AND MECHANICAL PROPERTIES OF PHOSPHORENE NANOTUBES, XB Liao and X Chen, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2016, VOL. 14, V014T11A012 (2017). abstract

Grain size Dependency, Plasticity and Dynamic Property Evaluation for Nano-crystalline BCC-Fe using Molecular Dynamic Simulations, P Dungriyal and SP Singh and R Prasad, PLASTICITY AND IMPACT MECHANICS, 173, 1975-1982 (2017). (DOI: 10.1016/j.proeng.2017.02.458) abstract

Multi-scale Computational Approach for Modelling Spallation at High Strain Rates in Single-Crystal Materials, VR Ikkurthi and H Hemani and R Sugandhi and S Rawat and P Pahari and M Warrier and S Chaturvedi, PLASTICITY AND IMPACT MECHANICS, 173, 1177-1184 (2017). (DOI: 10.1016/j.proeng.2016.12.101) abstract

Atomistic simulations on interwall sliding behaviour of double-walled carbon nanotube: effects of structural defects, XB Yuan and YS Wang, MOLECULAR SIMULATION, 43, 953-961 (2017). (DOI: 10.1080/08927022.2017.1309652) abstract

Factors affecting tacticity and aggregation of P3HT polymers in P3HT:PCBM blends, B Lukose and SV Bobbili and P Clancy, MOLECULAR SIMULATION, 43, 743-755 (2017). (DOI: 10.1080/08927022.2017.1303688) abstract

ADSORPTION-CONTROLLED THERMAL SWITCH USING NONEQUILIBRIUM MOLECULAR DYNAMICS SIMULATION, T Avanessian and G Hwang, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2016, VOL. 10, UNSP V010T13A021 (2017). abstract

ATOMISTIC SIMULATION STUDIES OF THE EFFECTS OF DEFECTS ON THERMAL PROPERTIES OF ULTRA HIGH TEMPERATURE CERAMICS, SN Medyanik and N Vlahopoulos, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2016, VOL. 1, UNSP V001T03A029 (2017). abstract

Modeling of a sintering process at various scales, J Rojek and S Nosewicz and M Mazdziarz and P Kowalczyk and K Wawrzyk and D Lumelskyj, XXI POLISH-SLOVAK SCIENTIFIC CONFERENCE MACHINE MODELING AND SIMULATIONS MMS 2016, 177, 263-270 (2017). (DOI: 10.1016/j.proeng.2017.02.210) abstract

Sintering of multiple Cu-Ag core-shell nanoparticles and properties of nanoparticle-sintered structures, JQ Wang and SH Shin, RSC ADVANCES, 7, 21607-21617 (2017). (DOI: 10.1039/c7ra02611k) abstract

Atomistic study on shock behaviour of NiTi shape memory alloy, QY Yin and XQ Wu and CG Huang, PHILOSOPHICAL MAGAZINE, 97, 1311-1333 (2017). (DOI: 10.1080/14786435.2017.1294769) abstract

Nanomechanical modeling of interfaces of polyvinyl alcohol (PVA)/clay nanocomposite, B Paliwal and WB Lawrimore and MQ Chandler and MF Horstemeyer, PHILOSOPHICAL MAGAZINE, 97, 1179-1208 (2017). (DOI: 10.1080/14786435.2017.1293859) abstract

Effect of the amorphization around spherical nano-pores on the thermal conductivity of nano-porous Silicon, M Verdier and D Lacroix and K Termentzidis, EUROTHERM SEMINAR NO 108 - NANOSCALE AND MICROSCALE HEAT TRANSFER V, 785, UNSP 012009 (2017). (DOI: 10.1088/1742-6596/785/1/012009) abstract

Thermal expansion coefficient of graphene using molecular dynamics simulation: A comparative study on potential functions, H Ghasemi and A Rajabpour, EUROTHERM SEMINAR NO 108 - NANOSCALE AND MICROSCALE HEAT TRANSFER V, 785, UNSP 012006 (2017). (DOI: 10.1088/1742-6596/785/1/012006) abstract

Water desalination using nano screw pumps with a considerable processing rate, LY Wang and HA Wu and FC Wang, RSC ADVANCES, 7, 20360-20368 (2017). (DOI: 10.1039/c7ra00890b) abstract

STABILITY AND COLLAPSING MECHANISM OF CAVITATION-INDUCED NANOBUBBLES IN SIMULATED EXTRA-CELLULAR MATRIX (ECM) NEAR NEURON, YT Wu and A Adnan, PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2016, VOL. 3, UNSP V003T04A046 (2017). abstract

Stacking faults and the gamma-surface on first-order pyramidal planes in alpha-titanium, AJ Ready and PD Haynes and D Rugg and AP Sutton, PHILOSOPHICAL MAGAZINE, 97, 1129-1143 (2017). (DOI: 10.1080/14786435.2017.1292059) abstract

Analysis of 10(1)over-bar2 twinning via automated atomistic post- processing methods, CD Barrett, PHILOSOPHICAL MAGAZINE, 97, 1102-1128 (2017). (DOI: 10.1080/14786435.2017.1292058) abstract

On the relationship between 11(2)over-bar2 and 11(2)over-bar6 conjugate twins and double extension twins in rolled pure Mg, A Ostapovets and J Bursik and K Krahula and L Kral and A Serra, PHILOSOPHICAL MAGAZINE, 97, 1088-1101 (2017). (DOI: 10.1080/14786435.2017.1290846) abstract

Accelerating multiple replica molecular dynamics simulations using the Intel (R) Xeon Phi coprocessor, C Parks and L Huang and Y Wang and D Ramkrishna, MOLECULAR SIMULATION, 43, 714-723 (2017). (DOI: 10.1080/08927022.2017.1301666) abstract

Molecular dynamics simulation of asphalt-aggregate interface adhesion strength with moisture effect, H Wang and EQ Lin and GJ Xu, INTERNATIONAL JOURNAL OF PAVEMENT ENGINEERING, 18, 414-423 (2017). (DOI: 10.1080/10298436.2015.1095297) abstract

Atomistic simulation of defects formation and structure transitions in U-Mo alloys at swift heavy ion irradiation, LN Kolotova and SV Starikov, INTERNATIONAL CONFERENCE FOR YOUNG SCIENTISTS, SPECIALISTS, AND POSTGRADUATES ON NUCLEAR REACTOR PHYSICS 2016 (ICNRP-2016), 781, UNSP 012008 (2017). (DOI: 10.1088/1742-6596/781/1/012008) abstract

EFFECT OF THE MICROCRACK INCLINATION ANGLE ON CRACK PROPAGATION BEHAVIOR OF TIAL ALLOY, RC Feng and JT Lu and HY Li and H Cao and ZY Rui, STRENGTH OF MATERIALS, 49, 75-82 (2017). (DOI: 10.1007/s11223-017-9844-x) abstract

Modeling the Mechanisms of Clay Damage by Molecular Dynamic Simulation, LC Jin and A Jamili and LL Huang and F Perez, GEOFLUIDS, 1-8 (2017). (DOI: 10.1155/2017/1747068) abstract

FILTERS FOR IMPROVEMENT OF MULTISCALE DATA FROM ATOMISTIC SIMULATIONS, DJ Gardnert and DR Reynolds, MULTISCALE MODELING & SIMULATION, 15, 1-28 (2017). (DOI: 10.1137/15M1053785) abstract

Comparative creep behaviour study between single crystal Nickel and ultra-fine grained nano crystalline Nickel in presence of porosity at 1120 K temperature, M Meraj and S Pal, METALLURGICAL RESEARCH & TECHNOLOGY, 114 (2017). (DOI: 10.1051/metal/2016061) abstract

The role of Ta on twinnability in nanocrystalline Cu-Ta alloys, MA Bhatia and M Rajagopalan and KA Darling and MA Tschopp and KN Solanki, MATERIALS RESEARCH LETTERS, 5, 48-54 (2017). (DOI: 10.1080/21663831.2016.1201160) abstract

Hybrid atomistic-continuum simulation of nucleate boiling with a domain re-decomposition method, B Zhang and YJ Mao and CL Chen and YW Zhang, NUMERICAL HEAT TRANSFER PART B-FUNDAMENTALS, 71, 217-235 (2017). (DOI: 10.1080/10407790.2016.1277916) abstract

Driving forces in MD simulations of transition and "Free' flows, GW Dayhoff and DM Rogers, MOLECULAR SIMULATION, 43, 467-477 (2017). (DOI: 10.1080/08927022.2016.1273524) abstract

Molecular dynamics simulations reveal how characteristics of surface and permeant affect permeation events at the surface of soft matter, P Oroskar and CJ Jameson and S Murad, MOLECULAR SIMULATION, 43, 439-466 (2017). (DOI: 10.1080/08927022.2016.1268259) abstract

A DFT and MD study of aqueous-phase dehydrogenation of glycerol on Pt(111): comparing chemical accuracy versus computational expense in different methods for calculating aqueous-phase system energies, TJ Xie and S Sarupria and RB Getman, MOLECULAR SIMULATION, 43, 370-378 (2017). (DOI: 10.1080/08927022.2017.1285403) abstract

Structure of oxidised silver (111) and (110) surfaces, SB Isbill and S Roy and DJ Keffer, MOLECULAR SIMULATION, 43, 355-369 (2017). (DOI: 10.1080/08927022.2016.1268258) abstract

Thermal conductive performance of deposited amorphous carbonmaterials by molecular dynamics simulation, XX Zhang and LQ Ai and M Chen and DX Xiong, MOLECULAR PHYSICS, 115, 831-838 (2017). (DOI: 10.1080/00268976.2017.1288940) abstract

A fundamental investigation of the surfactant-stabilized single-walled carbon nanotube/epoxy resin suspensions by molecular dynamics simulation, F Rahmani and S Nouranian and M Mahdavi and JH O'Haver, MATERIALS RESEARCH EXPRESS, 4, UNSP 015016 (2017). (DOI: 10.1088/2053-1591/aa5465) abstract

Impact Dispersion Using 2D and 3D Composite Granular Packing, S Sen and TRK Mohan and M Tiwari, KONA POWDER AND PARTICLE JOURNAL, 248-257 (2017). (DOI: 10.14356/kona.2017014) abstract

INFLUENCE OF THE SIZE AND WALL CURVATURE OF NANOPORES ON THE GAS DISTRIBUTION PATTERN IN THEM, SG Psakh'e and KP Zol'nikov and AV Korchuganov and DS Kryzhevich and YV Grinyaev, JOURNAL OF APPLIED MECHANICS AND TECHNICAL PHYSICS, 58, 31-35 (2017). (DOI: 10.1134/S0021894417010035) abstract

Practical Introduction to the MD Simulations of Ionic Systems, J Habasaki and C Leon and KL Ngai, DYNAMICS OF GLASSY, CRYSTALLINE AND LIQUID IONIC CONDUCTORS: EXPERIMENTS, THEORIES, SIMULATIONS, 132, 533-550 (2017). (DOI: 10.1007/978-3-319-42391-3_12) abstract

Influence of laser nanostructured diamond tools on the cutting behavior of silicon by molecular dynamics simulation, HF Dai and GY Chen and SB Li and QH Fang and B Hu, RSC ADVANCES, 7, 15596-15612 (2017). (DOI: 10.1039/c6ra27070k) abstract

Thermal Ripples in Model Molybdenum Disulfide Monolayers, RC Remsing and UV Waghmare and ML Klein, ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 643, 152-154 (2017). (DOI: 10.1002/zaac.201600373) abstract

Deformation of nanocrystalline binary aluminum alloys with segregation of Mg, Co and Ti at grain boundaries, AV Zinovev and MG Bapanina and RI Babicheva and NA Enikeev and SV Dmitriev and K Zhou, PHYSICS OF METALS AND METALLOGRAPHY, 118, 65-74 (2017). (DOI: 10.1134/S0031918X16110144) abstract

Simulation of hydrogen diffusion in TiH (x) structures, AS Rokhmanenkov and AY Kuksin and AV Yanilkin, PHYSICS OF METALS AND METALLOGRAPHY, 118, 28-38 (2017). (DOI: 10.1134/S0031918X16100094) abstract

From the Soft Matter-Hard Matter Interface to Bio-Self-Organization and Hybrid Systems, AA Tsukanov and SG Psakhie, PHYSICAL MESOMECHANICS, 20, 43-54 (2017). (DOI: 10.1134/S1029959917010040) abstract

The habit plane of < a >-type dislocation loops in alpha-zirconium: an atomistic study, C Dai and L Balogh and ZW Yao and MR Daymond, PHILOSOPHICAL MAGAZINE, 97, 944-956 (2017). (DOI: 10.1080/14786435.2017.1287441) abstract

Computer simulation of conductive linear sulfur chains confined in carbon nanotubes, CK Addington and JM Mansell and KE Gubbins, MOLECULAR SIMULATION, 43, 519-525 (2017). (DOI: 10.1080/08927022.2016.1269259) abstract

On accuracy of predicting densities and solubility parameters of polymers using atomistic simulations, L Wu and L Chen and H Sun, MOLECULAR SIMULATION, 43, 510-518 (2017). (DOI: 10.1080/08927022.2016.1269258) abstract

Hydrophilicity effect on CO2/CH4 separation using carbon nanotube membranes: insights from molecular simulation, W Cao and LH Lu and MS Zhou and GM Tow and LL Huang and TT Yang and XH Lu, MOLECULAR SIMULATION, 43, 502-509 (2017). (DOI: 10.1080/08927022.2016.1267353) abstract

A molecular dynamics simulation on the effect of different parameters on thermal resistance of graphene-argon interface, A Amani and SMH Karimian and M Seyednia, MOLECULAR SIMULATION, 43, 276-283 (2017). (DOI: 10.1080/08927022.2016.1265959) abstract

Investigation of the Elastic Properties of Graphenylene Using Molecular Dynamics Simulations, S Rouhi and A Ghasemi, MATERIALS RESEARCH-IBERO- AMERICAN JOURNAL OF MATERIALS, 20, 1-9 (2017). (DOI: 10.1590/1980-5373-MR-2015-0742) abstract

MOLECULAR DYNAMICS SIMULATIONS OF PLASTIC DEFORMATION OF METALLIC SURFACES, N Puksic and M Jenko and M Godec, MATERIALI IN TEHNOLOGIJE, 51, 153-156 (2017). (DOI: 10.17222/mit.2016.334) abstract

Atomistic study of mono/multi-atomic vacancy defects on the mechanical characterization of boron-doped graphene sheets, AR Setoodeh and H Badjian and HS Jahromi, JOURNAL OF MOLECULAR MODELING, 23, 2 (2017). (DOI: 10.1007/s00894-016-3176-9) abstract

Molecular dynamics study of nitrogen diffusion in nanocrystalline iron, N Razmara and R Mohammadzadeh, JOURNAL OF MOLECULAR MODELING, 23, 8 (2017). (DOI: 10.1007/s00894-016-3174-y) abstract

A Molecular Dynamics Study of Subsurface Hydrogen-Helium Bubbles in Tungsten, ZJ Bergstrom and MA Cusentino and BD Wirth, FUSION SCIENCE AND TECHNOLOGY, 71, 122-135 (2017). (DOI: 10.13182/FST16-121) abstract

Benchmarks and Tests of a Multidimensional Cluster Dynamics Model of Helium Implantation in Tungsten, S Blondel and DE Bernholdt and KD Hammond and L Hu and D Maroudas and BD Wirth, FUSION SCIENCE AND TECHNOLOGY, 71, 84-92 (2017). (DOI: 10.13182/FST16-109) abstract

Dynamics of Small Mobile Helium Clusters Near a Symmetric Tilt Grain Boundary of Plasma-Exposed Tungsten, L Hu and KD Hammond and BD Wirth and D Maroudas, FUSION SCIENCE AND TECHNOLOGY, 71, 36-51 (2017). (DOI: 10.13182/FST16-105) abstract

Modeling Helium Segregation to the Surfaces of Plasma-Exposed Tungsten as a Function of Temperature and Surface Orientation, S Blondel and KD Hammond and L Hu and D Maroudas and BD Wirth, FUSION SCIENCE AND TECHNOLOGY, 71, 22-35 (2017). (DOI: 10.13182/FST16-112) abstract

Simulation of Helium Behavior Near Subsurface Prismatic Dislocation Loops in Tungsten, KD Hammond and F Ferroni and BD Wirth, FUSION SCIENCE AND TECHNOLOGY, 71, 7-21 (2017). (DOI: 10.13182/FST16-110) abstract

Growth Rate Effects on the Formation of Dislocation Loops Around Deep Helium Bubbles in Tungsten, L Sandoval and D Perez and BP Uberuaga and AF Voter, FUSION SCIENCE AND TECHNOLOGY, 71, 1-6 (2017). (DOI: 10.13182/FST16-116) abstract

Abnormal breakdown of Stokes-Einstein relation in liquid aluminium, CH Li and XJ Han and YW Luan and JG Li, CHINESE PHYSICS B, 26, 016102 (2017). (DOI: 10.1088/1674-1056/26/1/016102) abstract

Thermal wave: from nonlocal continuum to molecular dynamics, AH Akbarzadeh and Y Cui and ZT Chen, RSC ADVANCES, 7, 13623-13636 (2017). (DOI: 10.1039/c6ra28831f) abstract

Deformation and failure mechanisms of electrochemically lithiated silicon thin films, H Sitinamaluwa and J Nerkar and MC Wang and SQ Zhang and C Yan, RSC ADVANCES, 7, 13487-13497 (2017). (DOI: 10.1039/c7ra01399j) abstract

Synthesis of stable cationic waterborne polyurethane with a high solid content: insight from simulation to experiment, M Li and F Liu and Y Li and XH Qiang, RSC ADVANCES, 7, 13312-13324 (2017). (DOI: 10.1039/c7ra00647k) abstract

Multiscale modelling of heat conduction in all-MoS2 single-layer heterostructures, B Mortazavi and T Rabczuk, RSC ADVANCES, 7, 11135-11141 (2017). (DOI: 10.1039/c6ra26958c) abstract

Property Analysis of Exfoliated Graphite Nanoplatelets Modified Asphalt Model Using Molecular Dynamics (MD) Method, H Yao and QL Dai and ZP You and A Bick and M Wang and SC Guo, APPLIED SCIENCES-BASEL, 7, 43 (2017). (DOI: 10.3390/app7010043) abstract

Atomic simulations of twist grain boundary structures and deformation behaviors in aluminum, Q Yin and ZQ Wang and R Mishra and ZH Xia, AIP ADVANCES, 7, 015040 (2017). (DOI: 10.1063/1.4975042) abstract

Impact of vacancies on the thermal conductivity of graphene nanoribbons: A molecular dynamics simulation study, M Noshin and AI Khan and IA Navid and HMA Uddin and S Subrina, AIP ADVANCES, 7, 015112 (2017). (DOI: 10.1063/1.4974996) abstract

Defect induced phonon scattering for tuning the lattice thermal conductivity of SiO2 thin films, S Cao and H He and WH Zhu, AIP ADVANCES, 7, 015038 (2017). (DOI: 10.1063/1.4975227) abstract

Tailoring the alignment of string-like nanoparticle assemblies in a functionalized polymer matrix via steady shear, YL Chen and J Liu and L Liu and HR Han and Q Xu and X Qian, RSC ADVANCES, 7, 8898-8907 (2017). (DOI: 10.1039/c6ra28060a) abstract

Binding of DNA-bending non-histone proteins destabilizes regular 30-nm chromatin structure, G Bajpai and I Jain and MM Inamdar and D Das and R Padinhateeri, PLOS COMPUTATIONAL BIOLOGY, 13, e1005365 (2017). (DOI: 10.1371/journal.pcbi.1005365) abstract

Softening and hardening of yield stress by hydrogen-solute interactions, A Tehranchi and B Yin and WA Curtin, PHILOSOPHICAL MAGAZINE, 97, 400-418 (2017). (DOI: 10.1080/14786435.2016.1263402) abstract

Effect of solvent model when probing protein dynamics with molecular dynamics, S Genheden, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 71, 80-87 (2017). (DOI: 10.1016/j.jmgm.2016.11.002) abstract

Simulation of Single Particle Displacement Damage in Silicon-Part II: Generation and Long-Time Relaxation of Damage Structure, A Jay and M Raine and N Richard and N Mousseau and V Goiffon and A Hemeryck and P Magnan, IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 64, 141-148 (2017). (DOI: 10.1109/TNS.2016.2628089) abstract

Coupling Strategies Investigation of Hybrid Atomistic-Continuum Method Based on State Variable Coupling, Q Wang and XG Ren and XH Xu and C Li and HY Ji and XJ Yang, ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 1014636 (2017). (DOI: 10.1155/2017/1014636) abstract

On Investigating the Thermomechanical Properties of Cross-linked Epoxy Via Molecular Dynamics Analysis, Y Fu and JG Michopoulos and JH Song, NANOSCALE AND MICROSCALE THERMOPHYSICAL ENGINEERING, 21, 8-25 (2017). (DOI: 10.1080/15567265.2016.1263696) abstract

Tailoring structure and properties of silica glass aided by computer simulation, LP Huang and FL Yuan and M Guerette and Q Zhao and S Sundararaman, JOURNAL OF MATERIALS RESEARCH, 32, 174-182 (2017). (DOI: 10.1557/jmr.2016.397) abstract

Chemical Stability of Carbon Nanotube Containers Loaded with Nitromethane: Reactive Molecular Dynamic Simulation, SG Cho, BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 38, 116-119 (2017). (DOI: 10.1002/bkcs.11034) abstract

Adsorption properties of pyridylphenylene dendrimers, O Serenko and P Strashnov and G Kapustin and M Kalinin and N Kuchkina and E Serkova and Z Shifrina and A Muzafarov, RSC ADVANCES, 7, 7870-7875 (2017). (DOI: 10.1039/c6ra27064f) abstract

Molecular Dynamics Simulations for Plasma-Surface Interactions, EC Neyts and P Brault, PLASMA PROCESSES AND POLYMERS, 14, 1600145 (2017). (DOI: 10.1002/ppap.201600145) abstract

One-step electrodeposited 3D-ternary composite of zirconia nanoparticles, rGO and polypyrrole with enhanced supercapacitor performance, APP Alves and R Koizumi and A Samanta and LD Machado and AK Singh and DS Galvao and GG Silva and CS Tiwary and PM Ajayan, NANO ENERGY, 31, 225-232 (2017). (DOI: 10.1016/j.nanoen.2016.11.018) abstract

The mechanics and design of a lightweight three-dimensional graphene assembly, Z Qin and GS Jung and MJ Kang and MJ Buehler, SCIENCE ADVANCES, 3, UNSP e1601536 (2017). (DOI: 10.1126/sciadv.1601536) abstract

Dispersion of non-covalently modified graphene in aqueous medium: a molecular dynamics simulation approach, A Kulkarni and N Mukhopadhyay and AR Bhattacharyya and AS Panwar, RSC ADVANCES, 7, 4460-4467 (2017). (DOI: 10.1039/c6ra26263e) abstract

A study on the surface quality and brittle-ductile transition during the elliptical vibration-assisted nanocutting process on monocrystalline silicon via molecular dynamic simulations, B Zhu and D Zhao and HW Zhao and J Guan and PL Hou and SB Wang and L Qian, RSC ADVANCES, 7, 4179-4189 (2017). (DOI: 10.1039/c6ra25426h) abstract

Surface dissimilarity affects critical distance of influence for confined water, A Alex and AK Nagesh and P Ghosh, RSC ADVANCES, 7, 3573-3584 (2017). (DOI: 10.1039/c6ra25758e) abstract

Pressure-induced amorphization in the nanoindentation of single crystalline silicon, J Han and S Xu and JP Sun and L Fang and H Zhu, RSC ADVANCES, 7, 1357-1362 (2017). (DOI: 10.1039/c6ra26094b) abstract

Molecular investigation of water adsorption on MoS2 and graphene surfaces, M Darvishi and M Foroutan, JOURNAL OF MOLECULAR LIQUIDS, 225, 1-10 (2017). (DOI: 10.1016/j.molliq.2016.11.045) abstract

Orientational order of liquids and glasses via fluctuation diffraction, AV Martin, IUCRJ, 4, 24-36 (2017). (DOI: 10.1107/S2052252516016730) abstract

Nanocutting: A Comparative Molecular-Dynamics Study of Fcc, Bcc, and Hcp Metals, IA Alhafez and Y Gao and HM Urbassek, CURRENT NANOSCIENCE, 13, 40-47 (2017). (DOI: 10.2174/1573413712666160530123834) abstract

Characterization of Atomic Surface Roughness in Nanometric Machining Molecular Dynamics (MD) Simulations, AO Oluwajobi and X Chen, CURRENT NANOSCIENCE, 13, 31-39 (2017). (DOI: 10.2174/1573413712666160530123555) abstract

Molecular Dynamics (MD) Simulation of Multi-pass Nanometric Machining - The Effect of Machining Conditions, AO Oluwajobi and X Chen, CURRENT NANOSCIENCE, 13, 21-30 (2017). (DOI: 10.2174/1573413712666160530123245) abstract

Role of Atomic Layer Functionalization in Building Scalable Bottom-Up Assembly of Ultra-Low Density Multifunctional Three-Dimensional Nanostructures, PS Owuor and T Tsafack and HY Hwang and OK Park and S Ozden and S Bhowmick and SAS Amanulla and R Vajtai and J Lou and CS Tiwary and PM Ajayan, ACS NANO, 11, 806-813 (2017). (DOI: 10.1021/acsnano.6b07249) abstract

Big Effect of Small Nanoparticles: A Shift in Paradigm for Polymer Nanocomposites, SW Cheng and SJ Xie and JMY Carrillo and B Carroll and H Martin and PF Cao and MD Dadmun and BG Sumpter and VN Novikov and KS Schweizer and AP Sokolov, ACS NANO, 11, 752-759 (2017). (DOI: 10.1021/acsnano.6b07172) abstract

Mechanisms of Contact, Adhesion, and Failure of Metallic Nanoasperities in the Presence of Adsorbates: Toward Conductive Contact Design, F Yang and RW Carpick and DJ Srolovitz, ACS NANO, 11, 490-500 (2017). (DOI: 10.1021/acsnano.6b06473) abstract

Free Energy-Based Coarse-Grained Force Field for Binary Mixtures of Hydrocarbons, Nitrogen, Oxygen, and Carbon Dioxide, FL Cao and JD Deetz and H Sun, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 57, 50-59 (2017). (DOI: 10.1021/acs.jcim.6b00685) abstract

Displacement Mechanism of Oil in Shale Inorganic Nanopores by Supercritical Carbon Dioxide from Molecular Dynamics Simulations, B Liu and C Wang and J Zhang and SB Xiao and ZL Zhang and Y Shen and BJ Sun and JY He, ENERGY & FUELS, 31, 738-746 (2017). (DOI: 10.1021/acs.energyfuels.6b02377) abstract

Theoretical and Experimental Insight into Coal Structure: Establishing a Chemical Model for Yuzhou Lignite, JP Wang and GY Li and R Guo and AQ Li and YH Liang, ENERGY & FUELS, 31, 124-132 (2017). (DOI: 10.1021/acs.energyfuels.6b01854) abstract

Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset, MR Shirts and C Klein and JM Swails and J Yin and MK Gilson and DL Mobley and DA Case and ED Zhong, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 31, 147-161 (2017). (DOI: 10.1007/s10822-016-9977-1) abstract

Overview of the SAMPL5 host-guest challenge: Are we doing better?, J Yin and NM Henriksen and DR Slochower and MR Shirts and MW Chiu and DL Mobley and MK Gilson, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 31, 1-19 (2017). (DOI: 10.1007/s10822-016-9974-4) abstract

Higher order Cauchy-Born rule based multiscale cohesive zone model and prediction of fracture toughness of silicon thin films, S Urata and SF Li, INTERNATIONAL JOURNAL OF FRACTURE, 203, 159-181 (2017). (DOI: 10.1007/s10704-016-0147-1) abstract

Lattice orientation and crack size effect on the mechanical properties of Graphene, PR Budarapu and B Javvaji and VK Sutrakar and DR Mahapatra and M Paggi and G Zi and T Rabczuk, INTERNATIONAL JOURNAL OF FRACTURE, 203, 81-98 (2017). (DOI: 10.1007/s10704-016-0115-9) abstract

Folding Sheets with Ion Beams, CL Wu and FC Li and CW Pao and DJ Srolovitz, NANO LETTERS, 17, 249-254 (2017). (DOI: 10.1021/acs.nanolett.6b03976) abstract

Bottom-up Design of Three-Dimensional Carbon-Honeycomb with Superb Specific Strength and High Thermal Conductivity, ZQ Pang and XK Gu and YJ Wei and RG Yang and MS Dresselhaue, NANO LETTERS, 17, 179-185 (2017). (DOI: 10.1021/acs.nanolett.6b03711) abstract

High-Resolution Coarse-Grained Model of Hydrated Anion-Exchange Membranes that Accounts for Hydrophobic and Ionic Interactions through Short-Ranged Potentials, JB Lu and LC Jacobson and YAP Sirkin and V Molinero, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 245-264 (2017). (DOI: 10.1021/acs.jctc.6b00874) abstract

Using Similarity Metrics to Quantify Differences in High-Throughput Data Sets: Application to X-ray Diffraction Patterns, E Hernandez- Rivera and SP Coleman and MA Tschopp, ACS COMBINATORIAL SCIENCE, 19, 25-36 (2017). (DOI: 10.1021/acscombsci.6b00142) abstract

Characterisation of the hydrophobic collapse of polystyrene in water using free energy techniques, M Drenscko and SM Loverde, MOLECULAR SIMULATION, 43, 234-241 (2017). (DOI: 10.1080/08927022.2016.1253840) abstract

Modelling CO2 adsorption in fluorinated TKL MOFs, P Ray and S Bonakala and S Balasubramanian, MOLECULAR SIMULATION, 43, 213-221 (2017). (DOI: 10.1080/08927022.2016.1250266) abstract

Mechanical equilibrium, a prerequisite to unveil auxetic properties in molecular compounds, F Porzio and E Cuierrier and C Wespiser and S Tesson and RS Underhill and A Soldera, MOLECULAR SIMULATION, 43, 169-175 (2017). (DOI: 10.1080/08927022.2016.1241397) abstract

Atomistic simulation for deforming complex alloys with application toward TWIP steel and associated physical insights, P Wang and SF Xu and JB Liu and XY Li and YJ Wei and HT Wang and HJ Gao and W Yang, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 98, 290-308 (2017). (DOI: 10.1016/j.jmps.2016.09.008) abstract

A discrete Lagrangian based direct approach to macroscopic modelling, S Sarkar and M Nowruzpour and JN Reddy and AR Srinivasa, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 98, 172-180 (2017). (DOI: 10.1016/j.jmps.2016.09.007) abstract

Discrete element simulation and experimental study of powder spreading process in additive manufacturing, S Haeri and Y Wang and O Ghita and J Sun, POWDER TECHNOLOGY, 306, 45-54 (2017). (DOI: 10.1016/j.powtec.2016.11.002) abstract

Binary collision outcomes for inelastic soft-sphere models with cohesion, E Murphy and S Subramaniam, POWDER TECHNOLOGY, 305, 462-476 (2017). (DOI: 10.1016/j.powtec.2016.09.010) abstract

The equilibrium crystallisation process of non-crystalline Cu3Au, G Chen and CJ Wang and P Zhang, PHYSICS AND CHEMISTRY OF LIQUIDS, 55, 111-119 (2017). (DOI: 10.1080/00319104.2016.1182530) abstract

Elastic behavior of amorphous-crystalline silicon nanocomposite: An atomistic view, S Das and A Dutta, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 85, 180-184 (2017). (DOI: 10.1016/j.physe.2016.08.033) abstract

The effect of temperature, defect and strain rate on the mechanical property of multi-layer graphene: Coarse-grained molecular dynamics study, H Li and H Zhang and XL Cheng, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 85, 97-102 (2017). (DOI: 10.1016/j.physe.2016.07.003) abstract

Contribution of molecular flexibility to the elastic-plastic properties of molecular crystal alpha-RDX, A Pal and CR Picu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 015006 (2017). (DOI: 10.1088/1361-651X/25/1/015006) abstract

Structural ordering at solid-liquid interfaces in Al-Sm system: A molecular-dynamics study, Y Sun and F Zhang and Z Ye and ZJ Ding and MI Mendelev and MJ Kramer and CZ Wang and KM Ho, MATERIALS LETTERS, 186, 26-29 (2017). (DOI: 10.1016/j.matlet.2016.07.046) abstract

Deformation and fracture of echinoderm collagen networks, M Ovaska and Z Bertalan and A Miksic and M Sugni and C Di Benedetto and C Ferrario and L Leggio and L Guidetti and MJ Alava and CAM La Porta and S Zapperi, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 65, 42-52 (2017). (DOI: 10.1016/j.jmbbm.2016.07.035) abstract

Nature of atomic trajectories and convective flow during plastic deformation of amorphous Cu50Zr50 alloy at room temperature classical molecular dynamics studies, N Yedla and S Ghosh, INTERMETALLICS, 80, 40-47 (2017). (DOI: 10.1016/j.intermet.2016.10.003) abstract

Reactive Molecular Dynamics on Massively Parallel Heterogeneous Architectures, SB Kylasa and HM Aktulga and AY Grama, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 28, 202-214 (2017). (DOI: 10.1109/TPDS.2016.2548462) abstract

Properties of heavy rare-gases adlayers on graphene substrates, L Madeira and SA Vitiello, SURFACE SCIENCE, 655, 39-48 (2017). (DOI: 10.1016/j.susc.2016.08.008) abstract

A molecular dynamics investigation into the mechanisms of material removal and subsurface damage of nanoscale high speed laser-assisted machining, HF Dai and GY Chen, MOLECULAR SIMULATION, 43, 42-51 (2017). (DOI: 10.1080/08927022.2016.1228106) abstract

A KIM-compliant potfit for fitting sloppy interatomic potentials: application to the EDIP model for silicon, MJ Wen and JH Li and P Brommer and RS Elliott and JP Sethna and EB Tadmor, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 014001 (2017). (DOI: 10.1088/0965-0393/25/1/014001) abstract

Ion exchange strengthening and thermal expansion of glasses: Common origin and critical role of network connectivity, MY Wang and B Wang and NMA Krishnan and YT Yu and MM Smedskjaer and JC Mauro and G Sant and M Bauchy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 455, 70-74 (2017). (DOI: 10.1016/j.jnoncrysol.2016.10.027) abstract

Cohesive energy in graphene/MoS2 heterostructures, MQ Le, MECCANICA, 52, 307-315 (2017). (DOI: 10.1007/s11012-016-0402-6) abstract

Enhanced Coarse-Graining of Thermoplastic Polyurethane Elastomer for Multiscale Modeling, MS Uddin and J Ju, JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME, 139, 011001 (2017). (DOI: 10.1115/1.4034328) abstract

Breaking surface states causes transformation from metallic to semi- conducting behavior in carbon foam nanowires, SZ Chen and F Xie and F Ning and YY Liu and WX Zhou and JF Yu and KQ Chen, CARBON, 111, 867-877 (2017). (DOI: 10.1016/j.carbon.2016.10.085) abstract

Interfacial Li-ion localization in hierarchical carbon anodes, NW McNutt and O Rios and V Maroulas and DJ Keffer, CARBON, 111, 828-834 (2017). (DOI: 10.1016/j.carbon.2016.10.061) abstract

Designing graphene based nanofoams with nonlinear auxetic and anisotropic mechanical properties under tension or compression, A Pedrielli and S Taioli and G Garberoglio and NM Pugno, CARBON, 111, 796-806 (2017). (DOI: 10.1016/j.carbon.2016.10.034) abstract

Computational investigation on CO2 adsorption in titanium carbide- derived carbons with residual titanium, DF Zhang and MR Dutzer and T Liang and AF Fonseca and Y Wu and KS Walton and DS Sholl and AH Farmahini and SK Bhatia and SB Sinnott, CARBON, 111, 741-751 (2017). (DOI: 10.1016/j.carbon.2016.10.037) abstract

Fracture behaviors of brittle and ductile 2D carbon structures under uniaxial tensile stress, SW Wang and ZC Fan and Y Cui and SR Zhang and BC Yang and HY Chen, CARBON, 111, 486-492 (2017). (DOI: 10.1016/j.carbon.2016.10.021) abstract

Interfacial thermal conductance between few to tens of layered-MoS2 and c-Si: Effect of MoS2 thickness, PY Yuan and C Li and S Xu and J Liu and XW Wang, ACTA MATERIALIA, 122, 152-165 (2017). (DOI: 10.1016/j.actamat.2016.09.045) abstract

Deformation mechanisms in Ti/TiN multilayer under compressive loading, W Yang and G Ayoub and I Salehinia and B Mansoor and H Zbib, ACTA MATERIALIA, 122, 99-108 (2017). (DOI: 10.1016/j.actamat.2016.09.039) abstract

Mechanical properties of graphene grain boundary and hexagonal boron nitride lateral heterostructure with controlled domain size, AR Wei and YF Li and D Datta and H Guo and Z Lv, COMPUTATIONAL MATERIALS SCIENCE, 126, 474-478 (2017). (DOI: 10.1016/j.commatsci.2016.06.026) abstract

Ironene - A new 2D material, VV Hoang and VP Tai and TK Thinh and NH Giang and LN Qui, COMPUTATIONAL MATERIALS SCIENCE, 126, 446-452 (2017). (DOI: 10.1016/j.commatsci.2016.09.011) abstract

Molecular dynamics simulation on formation mechanism of grain boundary steps in micro-cutting of polycrystalline copper, DH Liu and G Wang and JC Yu and Y Rong, COMPUTATIONAL MATERIALS SCIENCE, 126, 418-425 (2017). (DOI: 10.1016/j.commatsci.2016.10.001) abstract

Effect of Zr addition on creep properties of ultra-fine grained nanocrystalline Ni studied by molecular dynamics simulations, S Pal and M Meraj and C Deng, COMPUTATIONAL MATERIALS SCIENCE, 126, 382-392 (2017). (DOI: 10.1016/j.commatsci.2016.10.013) abstract

Blends of poly(3-alkylthiophene) and 6,6-phenyl-C61-butyric acid methyl ester for organic photovoltaic cell applications: Multi-scale modeling approach, HJ Yoo and KC Kim and SS Jang, COMPUTATIONAL MATERIALS SCIENCE, 126, 299-307 (2017). (DOI: 10.1016/j.commatsci.2016.10.004) abstract

Effect of Li on the deformation mechanisms of nanocrystalline hexagonal close packed magnesium, S Karewar and N Gupta and S Groh and E Martinez and A Caro and SG Srinivasan, COMPUTATIONAL MATERIALS SCIENCE, 126, 252-264 (2017). (DOI: 10.1016/j.commatsci.2016.09.002) abstract

Compression twinning and structural phase transformation of single crystal titanium under uniaxial compressive strain conditions: Comparison of inter-atomic potentials, S Rawat and N Mitra, COMPUTATIONAL MATERIALS SCIENCE, 126, 228-237 (2017). (DOI: 10.1016/j.commatsci.2016.09.034) abstract

Molecular simulations of the influence of defects and functionalization on the shear strength of carbon nanotube-epoxy polymer interfaces, X Peng and SA Meguid, COMPUTATIONAL MATERIALS SCIENCE, 126, 204-216 (2017). (DOI: 10.1016/j.commatsci.2016.09.026) abstract

Identification of crystal structures in atomistic simulation by predominant common neighborhood analysis, A Radhi and K Behdinan, COMPUTATIONAL MATERIALS SCIENCE, 126, 182-190 (2017). (DOI: 10.1016/j.commatsci.2016.09.035) abstract

Simulation of dispersion and alignment of carbon nanotubes in polymer flow using dissipative particle dynamics, B Zhou and W Luo and JQ Yang and XB Duan and YW Wen and HM Zhou and R Chen and B Shan, COMPUTATIONAL MATERIALS SCIENCE, 126, 35-42 (2017). (DOI: 10.1016/j.commatsci.2016.09.012) abstract

Computation of the thermal resistance in graphene sheets with a rectangular hole, M Yarifard and J Davoodi and H Rafii-Tabar, COMPUTATIONAL MATERIALS SCIENCE, 126, 29-34 (2017). (DOI: 10.1016/j.commatsci.2016.09.009) abstract

Morphological and transport characteristics of swollen chitosan-based proton exchange membranes studied by molecular modeling, G Bahlakeh and MM Hasani-Sadrabadi and KI Jacob, BIOPOLYMERS, 107, 5-19 (2017). (DOI: 10.1002/bip.22979) abstract

Multiresolution molecular mechanics: Implementation and efficiency, E Biyikli and AC To, JOURNAL OF COMPUTATIONAL PHYSICS, 328, 27-45 (2017). (DOI: 10.1016/j.jcp.2016.10.010) abstract

Molecular dynamics simulation of the interfacial thermal resistance between phosphorene and silicon substrate, JC Zhang and Y Hong and MQ Liu and YN Yue and QG Xiong and G Lorenzini, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 104, 871-877 (2017). (DOI: 10.1016/j.ijheatmasstransfer.2016.08.021) abstract

Slip dislocation and twin nucleation mechanisms in hcp metals, A Ostapovets and A Serra, JOURNAL OF MATERIALS SCIENCE, 52, 533-540 (2017). (DOI: 10.1007/s10853-016-0351-4) abstract


2016

Energy spectrum of a Langevin oscillator, Y Mishin and J Hickman, PHYSICAL REVIEW E, 94, 062151 (2016). (DOI: 10.1103/PhysRevE.94.062151) abstract

High-speed collision of copper nanoparticle with aluminum surface: Molecular dynamics simulation, VV Pogorelko and AE Mayer and VS Krasnikov, APPLIED SURFACE SCIENCE, 390, 289-302 (2016). (DOI: 10.1016/j.apsusc.2016.08.067) abstract

Atomic insight into tribochemical wear mechanism of silicon at the Si/SiO2 interface in aqueous environment: Molecular dynamics simulations using ReaxFF reactive force field, JL Wen and TB Ma and WW Zhang and G Psofogiannakis and ACT van Duin and L Chen and LM Qian and YZ Hu and XC Lu, APPLIED SURFACE SCIENCE, 390, 216-223 (2016). (DOI: 10.1016/j.apsusc.2016.08.082) abstract

Effect of Sodium Oxide Modifier on Structural and Elastic Properties of Silicate Glass, H Jabraoui and Y Vaills and A Hasnaoui and M Badawi and S Ouaskit, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 13193-13205 (2016). (DOI: 10.1021/acs.jpcb.6b09664) abstract

Molecular simulation of flow-enhanced nucleation in n-eicosane melts under steady shear and uniaxial extension, DA Nicholson and GC Rutledge, JOURNAL OF CHEMICAL PHYSICS, 145, 244903 (2016). (DOI: 10.1063/1.4972894) abstract

Trends in Thermoresponsive Behavior of Lipophilic Polymers, P Bhattacharya and US Ramasamy and S Krueger and JW Robinson and BJ Tarasevich and A Martini and L Cosimbescu, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 55, 12983-12990 (2016). (DOI: 10.1021/acs.iecr.6b03812) abstract

Confined Water in Layered Silicates: The Origin of Anomalous Thermal Expansion Behavior in Calcium-Silicate-Hydrates, NMA Krishnan and B Wang and G Falzone and Y Le Pape and N Neithalath and L Pilon and M Bauchy and G Sant, ACS APPLIED MATERIALS & INTERFACES, 8, 35621-35627 (2016). (DOI: 10.1021/acsami.6b11587) abstract

Predicting the thermal conductivity in a graphene nanoflake from its response to a thermal impulse, G Barbarino and G Fugallo and C Melis and F Mauri and L Colombo, PHYSICAL REVIEW B, 94, 245437 (2016). (DOI: 10.1103/PhysRevB.94.245437) abstract

Mechanical properties and current-carrying capacity of Al reinforced with graphene/BN nanoribbons: a computational study, DG Kvashnin and M Ghorbani-Asl and DV Shtansky and D Golberg and AV Krasheninnikov and PB Sorokin, NANOSCALE, 8, 20080-20089 (2016). (DOI: 10.1039/c6nr07206b) abstract

Using Theory and Simulations To Calculate Effective Interactions in Polymer Nanocomposites with Polymer-Grafted Nanoparticles, TB Martin and A Jayaraman, MACROMOLECULES, 49, 9684-9692 (2016). (DOI: 10.1021/acs.macromol.6b01920) abstract

Predicting the Macroscopic Fracture Energy of Epoxy Resins from Atomistic Molecular Simulations, ZX Meng and MA Bessa and WJ Xia and WK Liu and S Keten, MACROMOLECULES, 49, 9474-9483 (2016). (DOI: 10.1021/acs.macromol.6b01508) abstract

Molecular Level Study of Graphene Networks Functionalized with Phenylenediamine Monomers for Supercapacitor Electrodes, B Song and JI Choi and YT Zhu and ZS Geng and L Zhang and ZY Lin and CC Tuan and KS Moon and CP Wong, CHEMISTRY OF MATERIALS, 28, 9110-9121 (2016). (DOI: 10.1021/acs.chemmater.6b04214) abstract

Application of the dissipative particle dynamics method to the instability problem of a liquid thread, CJ Mo and LZ Qin and F Zhao and LJ Yang, PHYSICAL REVIEW E, 94, 063113 (2016). (DOI: 10.1103/PhysRevE.94.063113) abstract

Temperature-dependent structural properties of water molecules confined in TiO2 nanoslits: Insights from molecular dynamics simulations, YM Zhang and YD Zhu and ZR Li and Y Ruan and LC Li and LH Lu and XH Lu, FLUID PHASE EQUILIBRIA, 430, 169-177 (2016). (DOI: 10.1016/j.fluid.2016.10.002) abstract

Structural Properties of Phospholipid-based Bilayers with Long-Chain Alcohol Molecules in the Gel Phase, R Hartkamp and TC Moore and CR Iacovella and MA Thompson and PA Bulsara and DJ Moore and C McCabe, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 12863-12871 (2016). (DOI: 10.1021/acs.jpcb.6b10192) abstract

High order path integrals made easy, V Kapil and J Behler and M Ceriotti, JOURNAL OF CHEMICAL PHYSICS, 145, 234103 (2016). (DOI: 10.1063/1.4971438) abstract

Mixed brush made of 4-arm stars and linear chains: MD simulations, CF Su and H Merlitz and CX Wu and JU Sommer, JOURNAL OF CHEMICAL PHYSICS, 145, 234905 (2016). (DOI: 10.1063/1.4971379) abstract

Structure in sheared supercooled liquids: Dynamical rearrangements of an effective system of icosahedra, R Pinney and TB Liverpool and CP Royall, JOURNAL OF CHEMICAL PHYSICS, 145, 234501 (2016). (DOI: 10.1063/1.4968555) abstract

Adaptive resolution simulation of oligonucleotides, PA Netz and R Potestio and K Kremer, JOURNAL OF CHEMICAL PHYSICS, 145, 234101 (2016). (DOI: 10.1063/1.4972014) abstract

Ion pairing and phase behaviour of an asymmetric restricted primitive model of ionic liquids, HD Lu and B Li and S Nordholm and CE Woodward and J Forsman, JOURNAL OF CHEMICAL PHYSICS, 145, 234510 (2016). (DOI: 10.1063/1.4972214) abstract

Effect of sequence dispersity on morphology of tapered diblock copolymers from molecular dynamics simulations, WG Levine and Y Seo and JR Brown and LM Hall, JOURNAL OF CHEMICAL PHYSICS, 145, 234907 (2016). (DOI: 10.1063/1.4972141) abstract

Formation and dilatation of shear bands in a Cu-Zr metallic glass: A free volume perspective, CG Tang and HL Peng and Y Chen and M Ferry, JOURNAL OF APPLIED PHYSICS, 120, 235101 (2016). (DOI: 10.1063/1.4972189) abstract

Mechanisms and rate of dislocation nucleation in aluminum-copper alloys near Guinier-Preston zones, IA Bryukhanov and AV Larin, JOURNAL OF APPLIED PHYSICS, 120, 235106 (2016). (DOI: 10.1063/1.4972473) abstract

System-size effects in ionic fluids under periodic boundary conditions, JP Thompson and IC Sanchez, JOURNAL OF CHEMICAL PHYSICS, 145, 214103 (2016). (DOI: 10.1063/1.4968040) abstract

Orientation dependence of heterogeneous nucleation at the Cu-Pb solid- liquid interface, JP Palafox-Hernandez and BB Laird, JOURNAL OF CHEMICAL PHYSICS, 145, 211914 (2016). (DOI: 10.1063/1.4962424) abstract

Pre-ordering of interfacial water in the pathway of heterogeneous ice nucleation does not lead to a two-step crystallization mechanism, L Lupi and B Peters and V Molinero, JOURNAL OF CHEMICAL PHYSICS, 145, 211910 (2016). (DOI: 10.1063/1.4961652) abstract

On the time required to freeze water, JR Espinosa and C Navarro and E Sanz and C Valeriani and C Vega, JOURNAL OF CHEMICAL PHYSICS, 145, 211922 (2016). (DOI: 10.1063/1.4965427) abstract

Comparison of liquid-state anomalies in Stillinger-Weber models of water, silicon, and germanium, D Dhabal and C Chakravarty and V Molinero and HK Kashyap, JOURNAL OF CHEMICAL PHYSICS, 145, 214502 (2016). (DOI: 10.1063/1.4967939) abstract

A cavitation transition in the energy landscape of simple cohesive liquids and glasses, YE Altabet and FH Stillinger and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 145, 211905 (2016). (DOI: 10.1063/1.4959846) abstract

pH-Switchable Stratification of Colloidal Coatings: Surfaces "On Demand", I Martin-Fabiani and A Fortini and JL de la Haye and ML Koh and SE Taylor and E Bourgeat-Lami and M Lansalot and F D'Agosto and RP Sear and JL Keddie, ACS APPLIED MATERIALS & INTERFACES, 8, 34755-34761 (2016). (DOI: 10.1021/acsami.6b12015) abstract

Molecular Insights into the Complex Relationship between Capacitance and Pore Morphology in Nanoporous Carbon-based Supercapacitors, AJ Pak and GS Hwang, ACS APPLIED MATERIALS & INTERFACES, 8, 34659-34667 (2016). (DOI: 10.1021/acsami.6b11192) abstract

Detailed analysis of charge transport in amorphous organic thin layer by multiscale simulation without any adjustable parameters, H Uratani and S Kubo and K Shizu and F Suzuki and T Fukushima and H Kaji, SCIENTIFIC REPORTS, 6, 39128 (2016). (DOI: 10.1038/srep39128) abstract

Molecular dynamics simulations of ternary PtxPdyAuz fuel cell nanocatalyst growth, P Brault and C Coutanceau and PC Jennings and T Vegge and J Berndt and A Caillard and S Baranton and S Lankiang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 41, 22589-22597 (2016). (DOI: 10.1016/j.ijhydene.2016.08.035) abstract

Simulation of the structure and mechanics of crystalline 4,4 '-diphenylmethane diisocyanate (MDI) with n-butanediol (BDO) as chain extender, N Lempesis and PJ T Veld and GC Rutledge, POLYMER, 107, 233-239 (2016). (DOI: 10.1016/j.polymer.2016.11.021) abstract

A mechanism for Frenkel defect creation in amorphous SiO2 facilitated by electron injection, DZ Gao and AM El-Sayed and AL Shluger, NANOTECHNOLOGY, 27, 505207 (2016). (DOI: 10.1088/0957-4484/27/50/505207) abstract

Field-enhanced ion transport in solids: Reexamination with molecular dynamics simulations, AR Genreith-Schriever and RA De Souza, PHYSICAL REVIEW B, 94, 224304 (2016). (DOI: 10.1103/PhysRevB.94.224304) abstract

Graphene damage effects on radiation-resistance and configuration of copper-graphene nanocomposite under irradiation: A molecular dynamics study, H Huang and XB Tang and FD Chen and JA Liu and HA Li and D Chen, SCIENTIFIC REPORTS, 6, 39391 (2016). (DOI: 10.1038/srep39391) abstract

Molecular dynamics study of the thermal expansion coefficient of silicon, HN Pishkenari and E Mohagheghian and A Rasouli, PHYSICS LETTERS A, 380, 4039-4043 (2016). (DOI: 10.1016/j.physleta.2016.08.027) abstract

Velocity autocorrelation function in supercooled liquids: Long-time tails and anomalous shear-wave propagation, HL Peng and HR Schober and T Voigtmann, PHYSICAL REVIEW E, 94, 060601 (2016). (DOI: 10.1103/PhysRevE.94.060601) abstract

Dissociation of Sarin on a Cement Analogue Surface: Effects of Humidity and Confined Geometry, CJ O'Brien and JA Greathouse and CM Tenney, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 28100-28109 (2016). (DOI: 10.1021/acs.jpcc.6b10046) abstract

Molecular Model for HNBR with Tunable Cross-Link Density, N Molinari and M Khawaja and AP Sutton and AA Mostofi, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 12700-12707 (2016). (DOI: 10.1021/acs.jpcb.6b07841) abstract

Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: II. Spectroscopic Map, CA Daly and EJ Berquist and T Brinzer and S Garrett- Roe and DS Lambrecht and SA Corcelli, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 12633-12642 (2016). (DOI: 10.1021/acs.jpcb.6b09509) abstract

Low temperature in-situ micro-compression testing of iron pillars, AB Hagen and C Thaulow, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 678, 355-364 (2016). (DOI: 10.1016/j.msea.2016.09.110) abstract

On the role of initial void geometry in plastic deformation of metallic thin films: A molecular dynamics study, YQ Su and SZ Xu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 678, 153-164 (2016). (DOI: 10.1016/j.msea.2016.09.091) abstract

The phase equilibrium, transport and local liquid structure of the methanol/water/ethylene ternary system: A molecular simulation study, ZX Wang and JL Kern and BB Laird, FLUID PHASE EQUILIBRIA, 429, 275-280 (2016). (DOI: 10.1016/j.fluid.2016.09.001) abstract

Influence of SiO2 reduction on the local structural order and fluidity of molten coke ash in the high temperature zone of a blast furnace. A molecular dynamics simulation investigation, KJ Li and M Bouhadja and R Khanna and JL Zhang and ZJ Liu and YP Zhang and TJ Yang and V Sahajwalla and YD Yang and M Barati, FUEL, 186, 561-570 (2016). (DOI: 10.1016/j.fuel.2016.08.107) abstract

Scratching of nanocrystalline metals: A molecular dynamics study of Fe, Y Gao and HM Urbassek, APPLIED SURFACE SCIENCE, 389, 688-695 (2016). (DOI: 10.1016/j.apsusc.2016.07.139) abstract

Molecular dynamics study on microstructural evolution during crystallization of rapidly supercooled zirconium melts, YF Mo and ZA Tian and RS Liu and ZY Hou and LL Zhou and P Peng and HT Zhang and YC Liang, JOURNAL OF ALLOYS AND COMPOUNDS, 688, 654-665 (2016). (DOI: 10.1016/j.jallcom.2016.07.221) abstract

Size effects in Cu50Zr50 metallic glass films revealed by molecular dynamics simulations, GJ Yang and B Xu and LT Kong and JF Li and S Zhao, JOURNAL OF ALLOYS AND COMPOUNDS, 688, 88-95 (2016). (DOI: 10.1016/j.jallcom.2016.07.178) abstract

Atomistic modeling at experimental strain rates and timescales, X Yan and PH Cao and WW Tao and P Sharma and HS Park, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 49, 493002 (2016). (DOI: 10.1088/0022-3727/49/49/493002) abstract

Carbonization with Misfusion: Fundamental Limits of Carbon-Fiber Strength Revisited, N Gupta and VI Artyukhov and ES Penev and BI Yakobson, ADVANCED MATERIALS, 28, 10317-10322 (2016). (DOI: 10.1002/adma.201603009) abstract

Cycling of a Lithium-Ion Battery with a Silicon Anode Drives Large Mechanical Actuation, JL Lang and B Ding and T Zhu and HX Su and H Luo and LH Qi and K Liu and K Wang and N Hussain and CS Zhao and XY Li and HJ Gao and H Wu, ADVANCED MATERIALS, 28, 10236-10243 (2016). (DOI: 10.1002/adma.201603061) abstract

Dynamic force matching: Construction of dynamic coarse-grained models with realistic short time dynamics and accurate long time dynamics, A Davtyan and GA Voth and HC Andersen, JOURNAL OF CHEMICAL PHYSICS, 145, 224107 (2016). (DOI: 10.1063/1.4971430) abstract

Phase behavior of decorated soft disks in two dimensions, M Borowko and W Rzysko and S Sokolowski and T Staszewski, JOURNAL OF CHEMICAL PHYSICS, 145, 224703 (2016). (DOI: 10.1063/1.4971184) abstract

Anisotropic control of thermal transport in graphene/Si heterostructures, AY Nobakht and S Shin, JOURNAL OF APPLIED PHYSICS, 120, 225111 (2016). (DOI: 10.1063/1.4971873) abstract

Role of energy distribution in contacts on thermal transport in Si: A molecular dynamics study, J Dunn and E Antillon and J Maassen and M Lundstrom and A Strachan, JOURNAL OF APPLIED PHYSICS, 120, 225112 (2016). (DOI: 10.1063/1.4971254) abstract

Structural origins of the boson peak in metals: From high-entropy alloys to metallic glasses, T Brink and L Koch and K Albe, PHYSICAL REVIEW B, 94, 224203 (2016). (DOI: 10.1103/PhysRevB.94.224203) abstract

Bridging the gap to mesoscale radiation materials science with transient grating spectroscopy, CA Dennett and PH Cao and SE Ferry and A Vega-Flick and AA Maznev and KA Nelson and AG Every and MP Short, PHYSICAL REVIEW B, 94, 214106 (2016). (DOI: 10.1103/PhysRevB.94.214106) abstract

Ionic Conductivity in Polyelectrolyte Hydrogels, HH Li and A Erbas and J Zwanikken and MO de la Cruz, MACROMOLECULES, 49, 9239-9246 (2016). (DOI: 10.1021/acs.macromol.6b01276) abstract

Heterogeneous Chain Dynamics and Aggregate Lifetimes in Precise Acid- Containing Polyethylenes: Experiments and Simulations, LR Middleton and JD Tarver and J Cordaro and M Tyagi and CL Soles and AL Frischknecht and KI Winey, MACROMOLECULES, 49, 9176-9185 (2016). (DOI: 10.1021/acs.macromol.6b01918) abstract

Interactions between Polyelectrolyte Gel Surfaces, A Erbas and MO de la Cruz, MACROMOLECULES, 49, 9026-9034 (2016). (DOI: 10.1021/acs.macromol.6b01416) abstract

Structure and Mobility of Lactose in Lactose/Sodium Montmorillonite Nanocomposites, J Hellrup and M Holmboe and KP Nartowski and YZ Khimyak and D Mahlin, LANGMUIR, 32, 13214-13225 (2016). (DOI: 10.1021/acs.langmuir.6b01967) abstract

Size-dependent bending modulus of nanotubes induced by the imperfect boundary conditions, J Zhang, SCIENTIFIC REPORTS, 6, 38974 (2016). (DOI: 10.1038/srep38974) abstract

Salt concentration effects on mechanical properties of LiPF6/poly(propylene glycol) diacrylate solid electrolyte: Insights from reactive molecular dynamics simulations, O Verners and BJ Thijsse and ACT van Duin and A Simone, ELECTROCHIMICA ACTA, 221, 115-123 (2016). (DOI: 10.1016/j.electacta.2016.10.035) abstract

Coalescence of Cu contacted nanoparticles with different heating rates: A molecular dynamics study, QB Li and T Fu and TF Pen and XH Peng and C Liu and XY Shi, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 30, 1650212 (2016). (DOI: 10.1142/S021797921650212X) abstract

Polymer translocation through nano-pores in vibrating thin membranes, T Menais and S Mossa and A Buhot, SCIENTIFIC REPORTS, 6, 38558 (2016). (DOI: 10.1038/srep38558) abstract

A nanoengine governor based on the end interfacial effect, J Shi and K Cai and QH Qin, NANOTECHNOLOGY, 27, 495704 (2016). (DOI: 10.1088/0957-4484/27/49/495704) abstract

IMPETUS - Interactive MultiPhysics Environment for Unified Simulations, VQ Ha and G Lykotrafitis, JOURNAL OF BIOMECHANICS, 49, 4034-4038 (2016). (DOI: 10.1016/j.jbiomech.2016.10.042) abstract

Probing the Thermodynamic Stability and Phonon Transport in Two- Dimensional Hexagonal Aluminum Nitride Monolayer, LL Zhao and S Xu and MC Wang and SC Lin, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 27675-27681 (2016). (DOI: 10.1021/acs.jpcc.6b09706) abstract

Computational Model and Characterization of Stacking Faults in ZIF-8 Polymorphs, R Han and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 27380-27388 (2016). (DOI: 10.1021/acs.jpcc.6b09317) abstract

Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water, H Jiang and OA Moultos and IG Economou and AZ Panagiotopoulos, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 12358-12370 (2016). (DOI: 10.1021/acs.jpcb.6b08205) abstract

Channel morphology effect on water transport through graphene bilayers, B Liu and RB Wu and AWK Law and XQ Feng and LC Bai and K Zhou, Scientific Reports, 6, 38583 (2016). (DOI: 10.1038/srep38583) abstract

Continuum mechanics at the atomic scale: Insights into non-adhesive contacts using molecular dynamics simulations, S Solhjoo and AI Vakis, JOURNAL OF APPLIED PHYSICS, 120, 215102 (2016). (DOI: 10.1063/1.4967795) abstract

Role of Hydrogen Bonds in Thermal Transport across Hard/Soft Material Interfaces, T Zhang and AR Gans-Forrest and E Lee and XQ Zhang and C Qu and YS Pang and F Sun and TF Luo, ACS APPLIED MATERIALS & INTERFACES, 8, 33326-33334 (2016). (DOI: 10.1021/acsami.6b12073) abstract

Sustaining Superheated Liquid within Hydrophilic Surface Texture, PR Jones and AR Elliott and NA Patankar, LANGMUIR, 32, 12947-12953 (2016). (DOI: 10.1021/acs.langmuir.6b02665) abstract

Effect of a Single Nanoparticle on the Contact Line Motion, YQ Li and HA Wu and FC Wang, LANGMUIR, 32, 12676-12685 (2016). (DOI: 10.1021/acs.langmuir.6b03595) abstract

Influence of Third Particle on the Tribological Behaviors of Diamond- like Carbon Films, LC Bai and N Srikanth and GZ Kang and K Zhou, Scientific Reports, 6, 38279 (2016). (DOI: 10.1038/srep38279) abstract

All-atom molecular dynamics simulations of multiphase segregated polyurea under quasistatic, adiabatic, uniaxial compression, S Heyden and M Ortiz and A Fortunelli, POLYMER, 106, 100-108 (2016). (DOI: 10.1016/j.polymer.2016.10.053) abstract

Influence of intrinsic strain on irradiation induced damage: the role of threshold displacement and surface binding energies, J Guenole and A Prakash and E Bitzek, MATERIALS & DESIGN, 111, 405-413 (2016). (DOI: 10.1016/j.matdes.2016.08.077) abstract

Examining the Validity of the Phonon Gas Model in Amorphous Materials, W Lv and A Henry, SCIENTIFIC REPORTS, 6, 37675 (2016). (DOI: 10.1038/srep37675) abstract

Mass-flow-rate-controlled fluid flow in nanochannels by particle insertion and deletion, PL Barclay and JR Lukes, PHYSICAL REVIEW E, 94, 063303 (2016). (DOI: 10.1103/PhysRevE.94.063303) abstract

Mechanical Instabilities in Perfect Crystals: From Dislocation Nucleation to Bucklinglike Modes, A Garg and CE Maloney, JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME, 83, 121006 (2016). (DOI: 10.1115/1.4034564) abstract

Hydrodynamic Interactions and Entanglements of Polymer Solutions in Many-Body Dissipative Particle Dynamics, X Yong, POLYMERS, 8, 426 (2016). (DOI: 10.3390/polym8120426) abstract

Electroosmotic Flow in Mixed Polymer Brush-Grafted Nanochannels, QQ Cao and H You, POLYMERS, 8, 438 (2016). (DOI: 10.3390/polym8120438) abstract

C-60 Fullerene Decoration of Carbon Nanotubes, VA Demin and VD Blank and AR Karaeva and BA Kulnitskiy and VZ Mordkovich and YN Parkhomenko and IA Perezhogin and MY Popov and EA Skryleva and SA Urvanov and LA Chernozatonskii, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 123, 985-990 (2016). (DOI: 10.1134/S1063776116130021) abstract

Is Fine-Grained Simulation Able to Propose New Polyelectrolyte Membranes?, A Fleury and F Godey and P Laflamme and A Ghoufi and A Soldera, FUEL CELLS, 16, 675-681 (2016). (DOI: 10.1002/fuce.201600002) abstract

Probabilistic Analysis and Design of HCP Nanowires: An Efficient Surrogate Based Molecular Dynamics Simulation Approach, T Mukhopadhyay and A Mahata and S Dey and S Adhikari, JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 32, 1345-1351 (2016). (DOI: 10.1016/j.jmst.2016.07.019) abstract

Vibrational mean free paths and thermal conductivity of amorphous silicon from non-equilibrium molecular dynamics simulations, K Saaskilahti and J Oksanen and J Tulkki and AJH McGaughey and S Volz, AIP ADVANCES, 6, 121904 (2016). (DOI: 10.1063/1.4968617) abstract

Virtual-Wall Model for Molecular Dynamics Simulation, LJ Qian and CX Tu and FB Bao and YH Zhang, MOLECULES, 21, 1678 (2016). (DOI: 10.3390/molecules21121678) abstract

Colloidal Cluster Assembly into Ordered Superstructures via Engineered Directional Binding, MB Zanjani and IC Jenkins and JC Crocker and T Sinno, ACS NANO, 10, 11280-11289 (2016). (DOI: 10.1021/acsnano.6b06415) abstract

Probing the Soft and Nanoductile Mechanical Nature of Single and Polycrystalline Organic Inorganic Hybrid Perovskites for Flexible Functional Devices, JG Yu and MC Wang and SC Lin, ACS NANO, 10, 11044-11057 (2016). (DOI: 10.1021/acsnano.6b05913) abstract

Formation of pentagonal atomic chains in BCC Fe nanowires, G Sainath and BK Choudhary, MATERIALS RESEARCH EXPRESS, 3, 125022 (2016). (DOI: 10.1088/2053-1591/aa50c1) abstract

Influence of stacking fault energy on friction of nanotwinned metals, JJ Zhang and ZF Wang and T Sun and YD Yan, MATERIALS RESEARCH EXPRESS, 3, 125018 (2016). (DOI: 10.1088/2053-1591/3/12/125018) abstract

Water mass flow rate in a finite SWCNT under electric charge: A molecular dynamic simulation, HR Abbasi and SMH Karimian, JOURNAL OF MOLECULAR LIQUIDS, 224, 165-170 (2016). (DOI: 10.1016/j.molliq.2016.09.083) abstract

Compressive Buckling of Rippled Graphene via Molecular Dynamics Simulations, Y Xiang and HS Shen, INTERNATIONAL JOURNAL OF STRUCTURAL STABILITY AND DYNAMICS, 16, 1550071 (2016). (DOI: 10.1142/S0219455415500716) abstract

Molecular dynamics study of the diffusion properties of H in Fe with point defects, T Lu and GJ Niu and YP Xu and J Wang and ZQ An and HD Liu and HS Zhou and F Ding and GN Luo and XC Li, FUSION ENGINEERING AND DESIGN, 113, 340-345 (2016). (DOI: 10.1016/j.fusengdes.2016.06.044) abstract

Co-scheduling algorithms for high-throughput workload execution, G Aupy and M Shantharam and A Benoit and Y Robert and P Raghavan, JOURNAL OF SCHEDULING, 19, 627-640 (2016). (DOI: 10.1007/s10951-015-0445-x) abstract

Buckling analysis of defective cross-linked functionalized single- and double-walled carbon nanotubes with polyethylene chains using molecular dynamics simulations, S Ajori and R Ansari and H Parsapour, JOURNAL OF MOLECULAR MODELING, 22, 298 (2016). (DOI: 10.1007/s00894-016-3157-z) abstract

Strain-rate-induced bcc-to-hcp phase transformation of Fe nanowires, HX Xie and T Yu and W Fang and FX Yin and DF Khan, CHINESE PHYSICS B, 25, 126201 (2016). (DOI: 10.1088/1674-1056/25/12/126201) abstract

Thermodynamic Properties of Supercritical CO2/CH4 Mixtures from the Virial Equation of State, S Yang and AJ Schultz and DA Kofke, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 61, 4296-4312 (2016). (DOI: 10.1021/acs.jced.6b00702) abstract

Molecular Simulation Study of the Adsorption and Diffusion of a Mixture of CO2/CH4 in Activated Carbon: Effect of Textural Properties and Surface Chemistry, SS Wang and LH Lu and D Wu and XH Lu and W Cao and TT Yang and YD Zhu, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 61, 4139-4147 (2016). (DOI: 10.1021/acs.jced.6b00554) abstract

Molecular Behavior of Water on Titanium Dioxide Nanotubes: A Molecular Dynamics Simulation Study, W Cao and LH Lu and LL Huang and YH Dong and XH Lu, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 61, 4131-4138 (2016). (DOI: 10.1021/acs.jced.6b00551) abstract

Lubrication Behavior of Water Molecules Confined in TiO2 Nanoslits: A Molecular Dynamics Study, YD Zhu and YM Zhang and YJ Shi and XH Lu and JH Li and LH Lu, JOURNAL OF CHEMICAL AND ENGINEERING DATA, 61, 4023-4030 (2016). (DOI: 10.1021/acs.jced.6b00534) abstract

Molecular dynamic study of the mechanism of formation of 2D carbon nanostructures in a solid Al-C nanocomposite grain, AE Galashev and LA Elshina and RV Muradymov, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 90, 2444-2448 (2016). (DOI: 10.1134/S0036024416120116) abstract

Understanding Atomic-Scale Features of Low Temperature-Relaxation Dynamics in Metallic Glasses, B Wang and BS Shang and XQ Gao and WH Wang and HY Bai and MX Pan and PF Guan, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 4945-4950 (2016). (DOI: 10.1021/acs.jpclett.6b02466) abstract

Micelles of Gradient vs Diblock Copolymers: Difference in the Internal Structure and Properties, VS Kravchenko and II Potemkin, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 12211-12217 (2016). (DOI: 10.1021/acs.jpcb.6b10120) abstract

Progress on Numerical Modeling of the Dispersion of Ceramic Nanoparticles During Ultrasonic Processing and Solidification of Al- Based Nanocomposites, DJ Zhang and L Nastac, JOM, 68, 3134-3142 (2016). (DOI: 10.1007/s11837-016-2059-y) abstract

Moderate bending strain induced semiconductor to metal transition in Si nanowires, MG Rabbani and SR Patil and MP Anantram, SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 31, 125019 (2016). (DOI: 10.1088/0268-1242/31/12/125019) abstract

A molecular dynamics study of intercrystalline crack propagation in nano-nickel bicrystal films with (010) twist boundary, YQ Zhang and SY Jiang and XM Zhu and YN Zhao, ENGINEERING FRACTURE MECHANICS, 168, 147-159 (2016). (DOI: 10.1016/j.engfracmech.2016.10.008) abstract

Nanovoid growth in BCC alpha-Fe: influences of initial void geometry, SZ Xu and YQ Su, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 085015 (2016). (DOI: 10.1088/0965-0393/24/8/085015) abstract

Dislocation impacts on iron/precipitate interfaces under shear loading, A Elzas and B Thijsse, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 085006 (2016). (DOI: 10.1088/0965-0393/24/8/085006) abstract

The notion of a plastic material spin in atomistic simulations, D Dickel and TG Tenev and P Gullett and MF Horstemeyer, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 085010 (2016). (DOI: 10.1088/0965-0393/24/8/085010) abstract

Responsive behavior of polyampholyte brushes in electric fields, QQ Cao and LJ Li and CC Zuo and FL Huang and DM Hu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 085012 (2016). (DOI: 10.1088/0965-0393/24/8/085012) abstract

Effects of stable and unstable stacking fault energy on dislocation nucleation in nano-crystalline metals, V Borovikov and MI Mendelev and AH King, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 085017 (2016). (DOI: 10.1088/0965-0393/24/8/085017) abstract

Co-micellization behavior of triblock copolymers in the presence of hydrophobic drug molecules: A simulation study, A Prhashanna and WK Tan and SA Khan and SB Chen, COLLOIDS AND SURFACES B-BIOINTERFACES, 148, 299-307 (2016). (DOI: 10.1016/j.colsurfb.2016.09.004) abstract

Density functional theory calculations of the stress of oxidised (110) silicon surfaces, C Melis and S Giordano and L Colombo and G Mana, METROLOGIA, 53, 1339-1345 (2016). (DOI: 10.1088/0026-1394/53/6/1339) abstract

Dislocation Effects on the Diffraction Line Profiles from Nanocrystalline Domains, A Leonardi and P Scardi, METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 47A, 5722-5732 (2016). (DOI: 10.1007/s11661-015-2863-y) abstract

Insights into the effects of solvent properties in graphene based electric double-layer capacitors with organic electrolytes, S Zhang and Z Bo and HC Yang and JY Yang and LP Duan and JH Yan and KF Cen, JOURNAL OF POWER SOURCES, 334, 162-169 (2016). (DOI: 10.1016/j.jpowsour.2016.10.021) abstract

Effect of carbon segregation on performance of inhomogeneous SiCyO6/5 as anode materials for lithium-ion battery: A first-principles study, NB Liao and BR Zheng and HM Zhou and W Xue, JOURNAL OF POWER SOURCES, 334, 39-43 (2016). (DOI: 10.1016/j.jpowsour.2016.10.001) abstract

Development of effective empirical potentials for molecular dynamics simulations of the structures and properties of boroaluminosilicate glasses, L Deng and JC Du, JOURNAL OF NON-CRYSTALLINE SOLIDS, 453, 177-194 (2016). (DOI: 10.1016/j.jnoncrysol.2016.09.021) abstract

Bond disorder, frustration and polymorphism in the spontaneous crystallization of a polymer melt, A Giuntoli and S Bernini and D Leporini, JOURNAL OF NON-CRYSTALLINE SOLIDS, 453, 88-93 (2016). (DOI: 10.1016/j.jnoncrysol.2016.09.029) abstract

Rupture of nanoscaled water sheets in the presence of an applied electric field, N Gopan, FLUID DYNAMICS RESEARCH, 48, 061426 (2016). (DOI: 10.1088/0169-5983/48/6/061426) abstract

Effect of rubber size on the behaviour of sand-rubber mixtures: A numerical investigation, JCL Perez and CY Kwok and K Senetakis, COMPUTERS AND GEOTECHNICS, 80, 199-214 (2016). (DOI: 10.1016/j.compgeo.2016.07.005) abstract

The effects of free edge interaction-induced knotting on the buckling of monolayer graphene, HY Zhang and JW Jiang and TC Chang and XM Guo and HS Park, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 100, 446-455 (2016). (DOI: 10.1016/j.ijsolstr.2016.09.017) abstract

Assessment of structural, thermal, and mechanical properties of portlandite through molecular dynamics simulations, S Hajilar and B Shafei, JOURNAL OF SOLID STATE CHEMISTRY, 244, 164-174 (2016). (DOI: 10.1016/j.jssc.2016.09.026) abstract

Atomistic simulations of the effect of embedded hydrogen and helium on the tensile properties of monocrystalline and nanocrystalline tungsten, Z Chen and LJ Kecskes and KG Zhu and QM Wei, JOURNAL OF NUCLEAR MATERIALS, 481, 190-200 (2016). (DOI: 10.1016/j.jnucmat.2016.09.024) abstract

Simulation of radiation driven fission gas diffusion in UO2, ThO2 and PuO2, MWD Cooper and CR Stanek and JA Turnbull and BP Uberuaga and DA Andersson, JOURNAL OF NUCLEAR MATERIALS, 481, 125-133 (2016). (DOI: 10.1016/j.jnucmat.2016.09.013) abstract

Interactions between displacement cascades and Sigma 3 < 110 > tilt grain boundaries in Cu, B Li and XJ Long and ZW Shen and SN Luo, JOURNAL OF NUCLEAR MATERIALS, 481, 46-52 (2016). (DOI: 10.1016/j.jnucmat.2016.09.011) abstract

Effects of Fe concentration on the ion-irradiation induced defect evolution and hardening in Ni-Fe solid solution alloys, K Jin and W Guo and CY Lu and MW Ullah and YW Zhang and WJ Weber and LM Wang and JD Poplawsky and HB Bei, ACTA MATERIALIA, 121, 365-373 (2016). (DOI: 10.1016/j.actamat.2016.09.025) abstract

Size effects in fcc crystals during the high rate compression test, M Yaghoobi and GZ Voyiadjis, ACTA MATERIALIA, 121, 190-201 (2016). (DOI: 10.1016/j.actamat.2016.09.010) abstract

The fracture toughness of graphene during the tearing process, Y Wang and ZS Liu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 085002 (2016). (DOI: 10.1088/0965-0393/24/8/085002) abstract

Free-standing graphene slit membrane for enhanced desalination, EYM Ang and TY Ng and JJ Yeo and ZS Liu and KR Geethalakshmi, CARBON, 110, 350-355 (2016). (DOI: 10.1016/j.carbon.2016.09.043) abstract

Molecular dynamics on the self-assembly of mesogenic graphene precursors, OMM Rivas and AD Rey, CARBON, 110, 189-199 (2016). (DOI: 10.1016/j.carbon.2016.09.014) abstract

Mechano-chemical stabilization of three-dimensional carbon nanotube aggregates, R Koizumi and AHC Hart and G Brunetto and S Bhowmick and PS Owuor and JT Hamel and AX Gentles and S Ozden and J Lou and R Vajtai and SAS Asif and DS Galvao and CS Tiwary and PM Ajayan, CARBON, 110, 27-33 (2016). (DOI: 10.1016/j.carbon.2016.08.085) abstract

Molecular dynamics simulations of ballistic He penetration into W fuzz, TPC Klaver and K Nordlund and TW Morgan and E Westerhof and BJ Thijsse and MCM van de Sanden, NUCLEAR FUSION, 56, 126015 (2016). (DOI: 10.1088/0029-5515/56/12/126015) abstract

Molecular dynamics study on thermal transport at carbon nanotube interface junctions: Effects of mechanical force and chemical functionalization, W Chen and JC Zhang and YA Yue, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 103, 1058-1064 (2016). (DOI: 10.1016/j.ijheatmasstransfer.2016.08.016) abstract

Mechanical properties of Graphene: Molecular dynamics simulations correlated to continuum based scaling laws, B Javvaji and PR Budarapu and VK Sutrakar and DR Mahapatra and M Paggi and G Zi and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 125, 319-327 (2016). (DOI: 10.1016/j.commatsci.2016.08.016) abstract

Shock wave sintering of Al/SiC metal matrix nano-composites: A molecular dynamics study, M Tavakol and M Mahnama and R Naghdabadi, COMPUTATIONAL MATERIALS SCIENCE, 125, 255-262 (2016). (DOI: 10.1016/j.commatsci.2016.08.032) abstract

Applicability of 2NN-MEAM potentials in the prediction of temperature and oxygen-dependent elastic properties of titanium, J Pencer and E Torres and J Alexander and DD Radford, COMPUTATIONAL MATERIALS SCIENCE, 125, 110-116 (2016). (DOI: 10.1016/j.commatsci.2016.08.007) abstract

Molecular dynamics simulation of electrical resistivity in sintering process of nanoparticle silver inks, Y Zhang and LM Wu and XY Guo and YG Jung and J Zhang, COMPUTATIONAL MATERIALS SCIENCE, 125, 105-109 (2016). (DOI: 10.1016/j.commatsci.2016.08.047) abstract

Atomistic characterization of solid-liquid interfaces in the Cu-Ni binary alloy system, C Qi and JF Li and B Xu and LT Kong and S Zhao, COMPUTATIONAL MATERIALS SCIENCE, 125, 72-81 (2016). (DOI: 10.1016/j.commatsci.2016.08.031) abstract

Ductile mechanisms of metals containing pre-existing nanovoids, K Zhao and IG Ringdalen and JY Wu and JY He and ZL Zhang, COMPUTATIONAL MATERIALS SCIENCE, 125, 36-50 (2016). (DOI: 10.1016/j.commatsci.2016.08.027) abstract

Glass formation and cluster evolution in the rapidly solidified monatomic metallic liquid Ta under high pressure, DJ Jiang and DD Wen and Z Tian and RS Liu, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 463, 174-181 (2016). (DOI: 10.1016/j.physa.2016.07.032) abstract

Molecular dynamics study of strain-induced diffusivity of nitrogen in pure iron nanocrystalline, R Mohammadzadeh and N Razmara and F Razmara, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 463, 123-130 (2016). (DOI: 10.1016/j.physa.2016.07.012) abstract

Molecular Dynamics Simulations of Freezing Behavior of Pure Water and 14% Water-NaCl Mixture Using the Coarse-Grained Model, S Mahmood and M Foroutan, IRANIAN JOURNAL OF CHEMISTRY & CHEMICAL ENGINEERING- INTERNATIONAL ENGLISH EDITION, 35, 1-10 (2016). abstract

Laser-induced phase separation of silicon carbide, I Choi and HY Jeong and H Shin and G Kang and M Byun and H Kim and AM Chitu and JS Im and RS Ruoff and SY Choi and KJ Lee, NATURE COMMUNICATIONS, 7, 13562 (2016). (DOI: 10.1038/ncomms13562) abstract

Functionalization enhancement on interfacial shear strength between graphene and polyethylene, YK Jin and FL Duan and XJ Mu, APPLIED SURFACE SCIENCE, 387, 1100-1109 (2016). (DOI: 10.1016/j.apsusc.2016.07.047) abstract

Selective surface adsorption and pore trapping for ethanol-water mixtures near single-layer polyporous graphynes, F Liu and J Yang and ZJ Xu and XN Yang, APPLIED SURFACE SCIENCE, 387, 1080-1087 (2016). (DOI: 10.1016/j.apsusc.2016.06.195) abstract

Dynamics of disk pairs in a nematic liquid crystal, A Antipova and C Denniston, PHYSICAL REVIEW E, 94, 052704 (2016). (DOI: 10.1103/PhysRevE.94.052704) abstract

Temperature fluctuations in canonical systems: Insights from molecular dynamics simulations, J Hickman and Y Mishin, PHYSICAL REVIEW B, 94, 184311 (2016). (DOI: 10.1103/PhysRevB.94.184311) abstract

Experimental and molecular dynamics simulation study of structure of liquid and amorphous Ni62Nb38 alloy, Y Zhang and R Ashcraft and MI Mendelev and CZ Wang and KF Kelton, JOURNAL OF CHEMICAL PHYSICS, 145, 204505 (2016). (DOI: 10.1063/1.4968212) abstract

Self-consistent molecular dynamics calculation of diffusion in higher n-alkanes, ND Kondratyuk and GE Norman and VV Stegailov, JOURNAL OF CHEMICAL PHYSICS, 145, 204504 (2016). (DOI: 10.1063/1.4967873) abstract

Can dispersion corrections annihilate the dispersion-driven nano- aggregation of non-polar groups? An ab initio molecular dynamics study of ionic liquid systems, DS Firaha and M Thomas and O Holloczki and M Korth and B Kirchner, JOURNAL OF CHEMICAL PHYSICS, 145, 204502 (2016). (DOI: 10.1063/1.4967861) abstract

Stress Wave Propagation in Two-dimensional Buckyball Lattice, J Xu and BW Zheng, SCIENTIFIC REPORTS, 6, 37692 (2016). (DOI: 10.1038/srep37692) abstract

Discrete element modelling of sediment falling in water, D Wang and D Ho-Minh and DS Tan, EUROPEAN PHYSICAL JOURNAL E, 39, 112 (2016). (DOI: 10.1140/epje/i2016-16112-8) abstract

The evolving quality of frictional contact with graphene, SZ Li and QY Li and RW Carpick and P Gumbsch and XZ Liu and XD Ding and J Sun and J Li, NATURE, 539, 541-+ (2016). (DOI: 10.1038/nature20135) abstract

Interfacial Resistance and Length-Dependent Transport Diffusivities in Carbon Nanotubes, L Liu and D Nicholson and SK Bhatia, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 26363-26373 (2016). (DOI: 10.1021/acs.jpcc.6b09136) abstract

A Combined Energy-Force Fitting Procedure to Develop DFT-Based Force Fields, A Gabrieli and M Sant and P Demontis and GB Suffritti, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 26309-26319 (2016). (DOI: 10.1021/acs.jpcc.6b08163) abstract

Interfacial thermal conductance in multilayer graphene/phosphorene heterostructure, YY Zhang and QX Pei and YW Mai and SK Lai, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 49, 465301 (2016). (DOI: 10.1088/0022-3727/49/46/465301) abstract

Theoretical Study of the Adsorption Mechanism of Cystine on Au(110) in Aqueous Solution, S Monti and V Carravetta and H Agren, SMALL, 12, 6134-6143 (2016). (DOI: 10.1002/smll.201602275) abstract

Can Point Defects in Surfaces in Solution be Atomically Resolved by Atomic Force Microscopy?, B Reischl and P Raiteri and JD Gale and AL Rohl, PHYSICAL REVIEW LETTERS, 117, 226101 (2016). (DOI: 10.1103/PhysRevLett.117.226101) abstract

Electric potential calculation in molecular simulation of electric double layer capacitors, ZX Wang and DL Olmsted and M Asta and BB Laird, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 464006 (2016). (DOI: 10.1088/0953-8984/28/46/464006) abstract

A multiscale multisurface constitutive model for the thermo-plastic behavior of polyethylene, N Vu-Bac and PMA Areias and T Rabczuk, POLYMER, 105, 327-338 (2016). (DOI: 10.1016/j.polymer.2016.10.039) abstract

Red cells' dynamic morphologies govern blood shear thinning under microcirculatory flow conditions, L Lanotte and J Mauer and S Mendez and DA Fedosov and JM Fromental and V Claveria and F Nicoud and G Gompper and M Abkarian, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 113, 13289-13294 (2016). (DOI: 10.1073/pnas.1608074113) abstract

Nature of the Binding Interactions between Conjugated Polymer Chains and Fullerenes in Bulk Heterojunction Organic Solar Cells, MK Ravva and T Wang and JL Bredas, CHEMISTRY OF MATERIALS, 28, 8181-8189 (2016). (DOI: 10.1021/acs.chemmater.6b02930) abstract

Energetics of vacancy segregation to 100 symmetric tilt grain boundaries in bcc tungsten, NJ Chen and LL Niu and Y Zhang and XL Shu and HB Zhou and S Jin and G Ran and GH Lu and F Gao, SCIENTIFIC REPORTS, 6, 36955 (2016). (DOI: 10.1038/srep36955) abstract

Antimicrobial Peptide Potency is Facilitated by Greater Conformational Flexibility when Binding to Gram-negative Bacterial Inner Membranes, SBTA Amos and LS Vermeer and PM Ferguson and J Kozlowska and M Davy and TT Bui and AF Drake and CD Lorenz and AJ Mason, SCIENTIFIC REPORTS, 6, 37639 (2016). (DOI: 10.1038/srep37639) abstract

Water self-diffusivity confined in graphene nanogap using molecular dynamics simulations, M Moulod and G Hwang, JOURNAL OF APPLIED PHYSICS, 120, 194302 (2016). (DOI: 10.1063/1.4967797) abstract

Obtaining the solid-liquid interfacial free energy via multi-scheme thermodynamic integration: Ag-ethylene glycol interfaces, X Qi and Y Zhou and KA Fichthorn, JOURNAL OF CHEMICAL PHYSICS, 145, 194108 (2016). (DOI: 10.1063/1.4967521) abstract

The dynamics of copper intercalated molybdenum ditelluride, N Onofrio and D Guzman and A Strachan, JOURNAL OF CHEMICAL PHYSICS, 145, 194702 (2016). (DOI: 10.1063/1.4967808) abstract

Molecular weight effects on interfacial properties of linear and ring polymer melts: A molecular dynamics study, C Meddah and A Milchev and SA Sabeur and AM Skvortsov, JOURNAL OF CHEMICAL PHYSICS, 145, 194902 (2016). (DOI: 10.1063/1.4967339) abstract

The Uhlenbeck-Ford model: Exact virial coefficients and application as a reference system in fluid-phase free-energy calculations, RP Leite and R Freitas and R Azevedo and M de Koning, JOURNAL OF CHEMICAL PHYSICS, 145, 194101 (2016). (DOI: 10.1063/1.4967775) abstract

Atomistic insights into shear-coupled grain boundary migration in bcc tungsten, LL Niu and XL Shu and Y Zhang and F Gao and S Jin and HB Zhou and GH Lu, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 677, 20-28 (2016). (DOI: 10.1016/j.msea.2016.09.029) abstract

Ultrafast cooling by covalently bonded graphene-carbon nanotube hybrid immersed in water, J Chen and JH Walther and P Koumoutsakos, NANOTECHNOLOGY, 27, 465705 (2016). (DOI: 10.1088/0957-4484/27/46/465705) abstract

Effective slip boundary conditions for sinusoidally corrugated surfaces, L Guo and SY Chen and MO Robbins, PHYSICAL REVIEW FLUIDS, 1, 074102 (2016). (DOI: 10.1103/PhysRevFluids.1.074102) abstract

Anisotropic Tuning of Graphite Thermal Conductivity by Lithium Intercalation, X Qian and XK Gu and MS Dresselhaus and RG Yane, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 4744-4750 (2016). (DOI: 10.1021/acs.jpclett.6b02295) abstract

Thermal Conductivity of Monolayer MoSe2 and MoS2, Y Hong and JC Zhang and XC Zeng, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 26067-26075 (2016). (DOI: 10.1021/acs.jpcc.6b07262) abstract

Molecular Dynamics Simulations of CO2/N2 Separation through Two Dimensional Graphene Oxide Membranes, W Li and X Zheng and ZH Dong and CY Li and WS Wang and YG Yan and J Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 26061-26066 (2016). (DOI: 10.1021/acs.jpcc.6b06940) abstract

Molecular Dynamics Simulation Study of Solvent and State of Charge Effects on Solid-Phase Structure and Counterion Binding in a Nitroxide Radical Containing Polymer Energy Storage Material, TW Kemper and T Gennett and RE Larsen, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 25639-25646 (2016). (DOI: 10.1021/acs.jpcc.6b07118) abstract

Influence of Calcium on the Initial Stages of the Sol-Gel Synthesis of Bioactive Glasses, AS Cote and AN Cormack and A Tilocca, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 11773-11780 (2016). (DOI: 10.1021/acs.jpcb.6b09881) abstract

Insulator to semimetallic transition in conducting polymers, WA Munoz and SK Singh and JF Franco-Gonzalez and M Linares and X Crispin and IV Zozoulenko, PHYSICAL REVIEW B, 94, 205202 (2016). (DOI: 10.1103/PhysRevB.94.205202) abstract

The Origin of Coupled Chloride and Proton Transport in a Cl-/H+ Antiporter, S Lee and HB Mayes and JMJ Swanson and GA Voth, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 14923-14930 (2016). (DOI: 10.1021/jacs.6b06683) abstract

Materials characterisation by angle-resolved scanning transmission electron microscopy, K Muller-Caspary and O Oppermann and T Grieb and FF Krause and A Rosenauer and M Schowalter and T Mehrtens and A Beyer and K Volz and P Potapov, SCIENTIFIC REPORTS, 6, 37146 (2016). (DOI: 10.1038/srep37146) abstract

Superdiffusive gas recovery from nanopores, HY Wu and YD He and R Qiao, PHYSICAL REVIEW FLUIDS, 1, 074101 (2016). (DOI: 10.1103/PhysRevFluids.1.074101) abstract

Structural origin of intrinsic ductility in binary aluminosilicate glasses, J Luo and KD Vargheese and A Tandia and JT Harris and JC Mauro, JOURNAL OF NON-CRYSTALLINE SOLIDS, 452, 297-306 (2016). (DOI: 10.1016/j.jnoncrysol.2016.09.010) abstract

Molecular dynamics simulation of micro-mechanical deformations in polycrystalline copper with bimodal structures, F Zhang and Z Liu and JQ Zhou, MATERIALS LETTERS, 183, 261-264 (2016). (DOI: 10.1016/j.matlet.2016.07.122) abstract

Molecular dynamics simulation of fluid sodium, F Hasheminasab and N Mehdipour, FLUID PHASE EQUILIBRIA, 427, 161-165 (2016). (DOI: 10.1016/j.fluid.2016.07.008) abstract

Temperature-dependent structure-property modeling of viscosity for ionic liquids, M Barycki and A Sosnowska and A Gajewicz and M Bobrowski and D Wilenska and P Skurski and A Gieldon and C Czaplewski and S Uhl and E Laux and T Journot and L Jeandupeux and H Keppner and T Puzyn, FLUID PHASE EQUILIBRIA, 427, 9-17 (2016). (DOI: 10.1016/j.fluid.2016.06.043) abstract

Kinetic stability and energetics of simulated glasses created by constant pressure cooling, H Staley and E Flenner and G Szamel, JOURNAL OF CHEMICAL PHYSICS, 145, 184505 (2016). (DOI: 10.1063/1.4967337) abstract

Silicon-wall interfacial free energy via thermodynamics integration, W Shou and H Pan, JOURNAL OF CHEMICAL PHYSICS, 145, 184702 (2016). (DOI: 10.1063/1.4966975) abstract

Surface segregation in a binary mixture of ionic liquids: Comparison between high-resolution RBS measurements and molecular dynamics simulations, K Nakajima and S Nakanishi and Z Chval and M Lisal and K Kimura, JOURNAL OF CHEMICAL PHYSICS, 145, 184704 (2016). (DOI: 10.1063/1.4967260) abstract

Association of a multifunctional ionic block copolymer in a selective solvent, TN Etampawala and D Aryal and NC Osti and LL He and WT Heller and CL Willis and GS Grest and D Perahia, JOURNAL OF CHEMICAL PHYSICS, 145, 184903 (2016). (DOI: 10.1063/1.4967291) abstract

Theoretical study of the reaction kinetics and the detonation wave profile for 1,3,5-triamino-2,4,6-trinitrobenzene, Y Long and J Chen, JOURNAL OF APPLIED PHYSICS, 120, 185902 (2016). (DOI: 10.1063/1.4967395) abstract

Molecular dynamics simulation of polymerlike thin films irradiated by fast ions: A comparison between FENE and Lennard-Jones potentials, NW Lima and LI Gutierres and RI Gonzalez and S Muller and RS Thomaz and EM Bringa and RM Papaleo, PHYSICAL REVIEW B, 94, 195417 (2016). (DOI: 10.1103/PhysRevB.94.195417) abstract

Sequential Molecular Dynamics Simulations: A Strategy for Complex Chemical Reactions and a Case Study on the Graphitization of Cooked 1,3,5-Triamino-2,4,6-trinitrobenzene, CY Zhang and YS Wen and XG Xue and J Liu and Y Ma and XD He and XP Long, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 25237-25245 (2016). (DOI: 10.1021/acs.jpcc.6b08227) abstract

Aggregation-Dispersion Transition for Nanoparticles in Semiflexible Ring Polymer Nanocomposite Melts, ZY Deng and YW Jiang and LL He and LX Zhang, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 11574-11581 (2016). (DOI: 10.1021/acs.jpcb.6b07292) abstract

Size-dependent assembly of ligated gold nanocrystals in two dimensions, XP Liu and Y Ni and LH He, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 445201 (2016). (DOI: 10.1088/0953-8984/28/44/445201) abstract

Defined Host-Guest Chemistry on Nanocarbon for Sustained Inhibition of Cancer, F Ostadhossein and SK Misra and P Mukherjee and A Ostadhossein and E Daza and S Tiwari and S Mittal and MC Gryka and R Bhargava and D Pan, SMALL, 12, 5845-5861 (2016). (DOI: 10.1002/smll.201601161) abstract

Acid activation mechanism of the influenza A M2 proton channel, RB Liang and JMJ Swanson and JJ Madsen and M Hong and WF DeGrado and GA Voth, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 113, E6955-E6964 (2016). (DOI: 10.1073/pnas.1615471113) abstract

Cosolvents as Liquid Surfactants for Boron Nitride Nanosheet (BNNS) Dispersions, T Habib and D Sundaravadivelu Devarajan and F Khabaz and D Parviz and TC Achee and R Khare and MJ Green, LANGMUIR, 32, 11591-11599 (2016). (DOI: 10.1021/acs.langmuir.6b02611) abstract

Response to Extreme Temperatures of Mesoporous Silica MCM-41: Porous Structure Transformation Simulation and Modification of Gas Adsorption Properties, SL Zhang and M Perez-Page and K Guan and E Yu and J Tringe and RHR Castro and R Faller and P Stroeve, LANGMUIR, 32, 11422-11431 (2016). (DOI: 10.1021/acs.langmuir.6b02814) abstract

Effect of Layer Charge on CO2 and H2O Intercalations in Swelling Clays, Q Rao and YS Leng, LANGMUIR, 32, 11366-11374 (2016). (DOI: 10.1021/acs.langmuir.6b02326) abstract

Atomistic simulation on the plastic deformation and fracture of bio- inspired graphene/Ni nanocomposites, ZY Yang and DD Wang and ZX Lu and WJ Hu, APPLIED PHYSICS LETTERS, 109, 191909 (2016). (DOI: 10.1063/1.4967793) abstract

Thermal conductivity of disordered two-dimensional binary alloys, Y Zhou and ZX Guo and HY Cao and SY Chen and HJ Xiang and XG Gong, NANOSCALE, 8, 17815-17819 (2016). (DOI: 10.1039/c6nr04651g) abstract

Structural evolution of nanoscale metallic glasses during high-pressure torsion: A molecular dynamics analysis, SD Feng and W Jiao and Q Jing and L Qi and SP Pan and G Li and MZ Ma and WH Wang and RP Liu, SCIENTIFIC REPORTS, 6, 36627 (2016). (DOI: 10.1038/srep36627) abstract

Size-dependent commensurability and its possible role in determining the frictional behavior of adsorbed systems, P Restuccia and M Ferrario and PL Silvestrelli and G Mistura and MC Righi, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 28997-29004 (2016). (DOI: 10.1039/c6cp05386f) abstract

Precise determination of water exchanges on a mineral surface, AG Stack and JM Borreguero and TR Prisk and E Mamontov and HW Wang and L Vlcek and DJ Wesolowski, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 28819-28828 (2016). (DOI: 10.1039/c6cp05836a) abstract

Neural network molecular dynamics simulations of solid-liquid interfaces: water at low-index copper surfaces, SK Natarajan and J Behler, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 28704-28725 (2016). (DOI: 10.1039/c6cp05711j) abstract

Parameterization of the ReaxFF Reactive Force Field for a Proline- Catalyzed Aldol Reaction, PO Hubin and D Jacquemin and L Leherte and DP Vercauteren, JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 2564-2572 (2016). (DOI: 10.1002/jcc.24481) abstract

Lubrication mechanisms of graphene for DLC films scratched by a diamond tip, LC Bai and N Srikanth and B Zhao and B Liu and ZS Liu and K Zhou, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 49, 485302 (2016). (DOI: 10.1088/0022-3727/49/48/485302) abstract

Apparent rippling with honeycomb symmetry and tunable periodicity observed by scanning tunneling microscopy on suspended graphene, A Georgi and P Nemes-Incze and B Szafranek and D Neumaier and V Geringer and M Liebmann and M Morgenstern, PHYSICAL REVIEW B, 94, 184302 (2016). (DOI: 10.1103/PhysRevB.94.184302) abstract

Mechanical properties of borophene films: a reactive molecular dynamics investigation, MQ Le and B Mortazavi and T Rabczuk, NANOTECHNOLOGY, 27, 445709 (2016). (DOI: 10.1088/0957-4484/27/44/445709) abstract

Hydrogenated vacancies lock dislocations in aluminium, DG Xie and SZ Li and M Li and ZJ Wang and P Gumbsch and J Sun and E Ma and J Li and ZW Shan, NATURE COMMUNICATIONS, 7, 13341 (2016). (DOI: 10.1038/ncomms13341) abstract

Implications of Interfacial Bond Strength on the Spectral Contributions to Thermal Boundary Conductance across Solid, Liquid, and Gas Interfaces: A Molecular Dynamics Study, A Giri and JL Braun and PE Hopkins, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 24847-24856 (2016). (DOI: 10.1021/acs.jpcc.6b08124) abstract

Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab lnitio based Molecular Dynamics Simulations, JM Rimsza and J Yeon and ACT van Duin and JC Du, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 24803-24816 (2016). (DOI: 10.1021/acs.jpcc.6b07939) abstract

Molecular Simulation of n-Octacosane-Water Mixture in Titania Nanopores at Elevated Temperature and Pressure, KD Papavasileiou and ZA Makrodimitri and LD Peristeras and JQ Chen and GP van der Laan and I Rudra and A Kalantar and IG Economou, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 24743-24753 (2016). (DOI: 10.1021/acs.jpcc.6b07226) abstract

Charging Rate Dependence of Ion Migration and Stagnation in Ionic- Liquid-Filled Carbon Nanopores, AJ Pak and GS Hwang, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 24560-24567 (2016). (DOI: 10.1021/acs.jpcc.6b06637) abstract

Effect of chain stiffness and temperature on the dynamics and microstructure of crystallizable bead-spring polymer melts, HT Nguyen and RS Hoy, PHYSICAL REVIEW E, 94, 052502 (2016). (DOI: 10.1103/PhysRevE.94.052502) abstract

Stress-Strain Behavior of Carbon Nanotube Under Compressive Loading, AK Srivastava and D Kumar, ADVANCED SCIENCE LETTERS, 22, 3777-3780 (2016). (DOI: 10.1166/asl.2016.8047) abstract

Molecular Dynamics Study of Cubic Boron Nitride Nanoparticles: Decomposition with Phase Segregation during Melting, HF Lee and K Esfarjani and ZZ Dong and G Xiong and AA Pelegri and SD Tse, ACS NANO, 10, 10563-10572 (2016). (DOI: 10.1021/acsnano.6b06583) abstract

The origin of the distinction between microscopic formulas for stress and Cauchy stress, YP Chen, EPL, 116, 34003 (2016). (DOI: 10.1209/0295-5075/116/34003) abstract

Microscopic mechanism on coalescence of the nano-droplets in present non-uniform electric field by molecular dynamics simulations, QC Chen and J Ma and BB Wang and YJ Zhang, AIP ADVANCES, 6, 115019 (2016). (DOI: 10.1063/1.4968174) abstract

Molecular structure of bottlebrush polymers in melts, J Paturej and SS Sheiko and S Panyukov and M Rubinstein, SCIENCE ADVANCES, 2, e1601478 (2016). (DOI: 10.1126/sciadv.1601478) abstract

As Simple As Possible, but Not Simpler: Exploring the Fidelity of Coarse-Grained Protein Models for Simulated Force Spectroscopy, M Habibi and J Rottler and SS Plotkin, PLOS COMPUTATIONAL BIOLOGY, 12, e1005211 (2016). (DOI: 10.1371/journal.pcbi.1005211) abstract

Computational design of graphene sheets for withstanding the impact of ultrafast projectiles, S Sadeghzadeh, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 70, 196-211 (2016). (DOI: 10.1016/j.jmgm.2016.10.001) abstract

Bounce regime of droplet collisions: A molecular dynamics study, YR Zhang and XZ Jiang and KH Luo, JOURNAL OF COMPUTATIONAL SCIENCE, 17, 457-462 (2016). (DOI: 10.1016/j.jocs.2016.03.011) abstract

Molecular dynamics simulation of structural change at metal/semiconductor interface induced by nanoindenter, BB Zhao and Y Wang and C Liu and XC Wang, CHINESE PHYSICS B, 25, 114601 (2016). (DOI: 10.1088/1674-1056/25/11/114601) abstract

Cooperative dissociations of misfit dislocations at bimetal interfaces, K Liu and RF Zhang and IJ Beyerlein and XY Chen and H Yang and TC Germann, APL MATERIALS, 4, 111101 (2016). (DOI: 10.1063/1.4967207) abstract

Numerical study of the process of plastic deformation localization by an example of high-speed compression of a hollow single crystal cylinder, AI Dmitriev and AY Nikonov and MP Bondar', TECHNICAL PHYSICS, 61, 1619-1625 (2016). (DOI: 10.1134/S1063784216110050) abstract

Self-Assembly of Bare/Polymer-Grafted Nanoparticle Blends in Homopolymer, KK Sriramoju and V Padmanabhan, MACROMOLECULAR THEORY AND SIMULATIONS, 25, 582-590 (2016). (DOI: 10.1002/mats.201600063) abstract

A Molecular-Dynamics Study of Size and Chirality Effects on Glass- Transition Temperature and Ordering in Carbon Nanotube-Polymer Composites, M Malagu and A Lyulin and E Benvenuti and A Simone, MACROMOLECULAR THEORY AND SIMULATIONS, 25, 571-581 (2016). (DOI: 10.1002/mats.201600041) abstract

Dynamic Study of Deformation and Adhesion of an Amorphous Polyethylene/Graphene Interface: A Simulation Study, SJ Nikkhah and MR Moghbeli and SM Hashemianzadeh, MACROMOLECULAR THEORY AND SIMULATIONS, 25, 533-549 (2016). (DOI: 10.1002/mats.201600069) abstract

Balancing strength and toughness of calcium-silicate-hydrate via random nanovoids and particle inclusions: Atomistic modeling and statistical analysis, N Zhang and R Shahsavari, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 96, 204-222 (2016). (DOI: 10.1016/j.jmps.2016.07.021) abstract

Molecular Dynamics Study of Combustion Reactions in a Supercritical Environment. Part 1: Carbon Dioxide and Water Force Field Parameters Refitting and Critical Isotherms of Binary Mixtures, AE Masunov and AA Atlanov and SS Vasu, ENERGY & FUELS, 30, 9622-9627 (2016). (DOI: 10.1021/acs.energyfuels.6b01927) abstract

Entropy Drives Calcium Carbonate Ion Association, M Kellermeier and P Raiteri and JK Berg and A Kempter and JD Gale and D Gebauer, CHEMPHYSCHEM, 17, 3535-3541 (2016). (DOI: 10.1002/cphc.201600653) abstract

Charge Spreading in Deep Eutectic Solvents, S Zahn and B Kirchner and D Mollenhauer, CHEMPHYSCHEM, 17, 3354-3358 (2016). (DOI: 10.1002/cphc.201600348) abstract

Carbon Welding by Ultrafast Joule Heating, YG Yao and KK Fu and SZ Zhu and JQ Dai and YB Wang and G Pastel and YN Chen and T Li and CW Wang and T Li and LB Hu, NANO LETTERS, 16, 7282-7289 (2016). (DOI: 10.1021/acs.nanolett.6b03888) abstract

Rotation-Facilitated Rapid Transport of Nanorods in Mucosal Tissues, MR Yu and JL Wang and YW Yang and CL Zhu and Q Su and SY Guo and JS Sun and Y Gan and XH Shi and HJ Gao, NANO LETTERS, 16, 7176-7182 (2016). (DOI: 10.1021/acs.nanolett.6b03515) abstract

Leveraging Gibbs Ensemble Molecular Dynamics and Hybrid Monte Carlo/Molecular Dynamics for Efficient Study of Phase Equilibria, TE Gartner and TH Epps and A Jayaraman, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 5501-5510 (2016). (DOI: 10.1021/acs.jctc.6b00575) abstract

Friction and pressure-dependence of force chain communities in granular materials, YM Huang and KE Daniels, GRANULAR MATTER, 18, 85 (2016). (DOI: 10.1007/s10035-016-0681-6) abstract

Molecular Dynamics Simulations of Monodisperse/Bidisperse Polymer Melt Crystallization, V Triandafilidi and J Rottler and SG Hatzikiriakos, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 54, 2318-2326 (2016). (DOI: 10.1002/polb.24142) abstract

Molecular Level Characterization of the Structure and Interactions in Peptide-Functionalized Metal-Organic Frameworks, TK Todorova and X Rozanska and C Gervais and A Legrand and LN Ho and P Berruyer and A Lesage and L Emsley and D Farrusseng and J Canivet and C Mellot- Draznieks, CHEMISTRY-A EUROPEAN JOURNAL, 22, 16531-16538 (2016). (DOI: 10.1002/chem.201603255) abstract

Excess electron states in fluid methane: Density-functional versus Lanczos approaches, F Saiz and N Quirke and L Bernasconi and D Cubero, CHEMICAL PHYSICS LETTERS, 664, 143-148 (2016). (DOI: 10.1016/j.cplett.2016.10.033) abstract

Local solvent properties of imidazolium-based ionic liquids, AA Veldhorst and LFO Faria and MCC Ribeiro, JOURNAL OF MOLECULAR LIQUIDS, 223, 283-288 (2016). (DOI: 10.1016/j.molliq.2016.08.044) abstract

Mechanical properties of nanocomposites with functionalized graphene, MW Lee and TY Wang and JL Tsai, JOURNAL OF COMPOSITE MATERIALS, 50, 3779-3789 (2016). (DOI: 10.1177/0021998315625788) abstract

Numerical simulation of powder flow in a pharmaceutical tablet press lab-scale gravity feeder, SR Gopireddy and C Hildebrandt and NA Urbanetz, POWDER TECHNOLOGY, 302, 309-327 (2016). (DOI: 10.1016/j.powtec.2016.08.065) abstract

Improving Batch Scheduling on Blue Gene/Q by Relaxing Network Allocation Constraints, Z Zhou and X Yang and ZL Lan and P Rich and W Tang and V Morozov and N Desai, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 27, 3269-3282 (2016). (DOI: 10.1109/TPDS.2016.2528247) abstract

Unraveling the different charge storage mechanism in T and H phases of MoS2, B Zhang and X Ji and K Xu and C Chen and X Xiong and JL Xiong and YF Yao and L Miao and JJ Jiang, ELECTROCHIMICA ACTA, 217, 1-8 (2016). (DOI: 10.1016/j.electacta.2016.09.059) abstract

Graphitization of amorphous carbons: A comparative study of interatomic potentials, C de Tomas and I Suarez-Martinez and NA Marks, CARBON, 109, 681-693 (2016). (DOI: 10.1016/j.carbon.2016.08.024) abstract

The microscopic deformation mechanism of 3D graphene foam materials under uniaxial compression, C Wang and C Zhang and SH Chen, CARBON, 109, 666-672 (2016). (DOI: 10.1016/j.carbon.2016.08.084) abstract

Studies of chain substitution caused sub-fibril level differences in stiffness and ultrastructure of wildtype and oim/oim collagen fibers using multifrequency-AFM and molecular modeling, T Li and SW Chang and N Rodriguez-Florez and MJ Buehler and S Shefelbine and M Dao and KY Zeng, BIOMATERIALS, 107, 15-22 (2016). (DOI: 10.1016/j.biomaterials.2016.08.038) abstract

Competing mechanisms between dislocation and phase transformation in plastic deformation of single crystalline yttria-stabilized tetragonal zirconia nanopillars, N Zhang and MA Zaeem, ACTA MATERIALIA, 120, 337-347 (2016). (DOI: 10.1016/j.actamat.2016.08.075) abstract

Modeling self-sustaining waves of exothermic dissolution in nanometric Ni-Al multilayers, V Turlo and O Politano and F Baras, ACTA MATERIALIA, 120, 189-204 (2016). (DOI: 10.1016/j.actamat.2016.08.014) abstract

Capillarity-driven shrinkage of grains with tilt and mixed boundaries studied by molecular dynamics, LA Barrales-Mora and DA Molodov, ACTA MATERIALIA, 120, 179-188 (2016). (DOI: 10.1016/j.actamat.2016.08.060) abstract

Plasticity-induced restructuring of a nanocrystalline grain boundary network, JF Panzarino and ZL Pan and TJ Rupert, ACTA MATERIALIA, 120, 1-13 (2016). (DOI: 10.1016/j.actamat.2016.08.040) abstract

Adhesion between ferrite iron-iron/cementite countersurfaces: A molecular dynamics study, AT AlMotasem and J Bergstrom and A Gaard and P Krakhmalev and LJ Holleboom, TRIBOLOGY INTERNATIONAL, 103, 113-120 (2016). (DOI: 10.1016/j.triboint.2016.06.027) abstract

Multiscale modeling of stress transfer in continuous microscale fiber reinforced composites with nano-engineered interphase, SI Kundalwal and S Kumar, MECHANICS OF MATERIALS, 102, 117-131 (2016). (DOI: 10.1016/j.mechmat.2016.09.002) abstract

Consequences of Ca multisite occupation for the conducting properties of BaTiO3, YA Zulueta and JA Dawson and Y Leyet and J Anglada-Rivera and F Guerrero and RS Silva and MT Nguyen, JOURNAL OF SOLID STATE CHEMISTRY, 243, 77-82 (2016). (DOI: 10.1016/j.jssc.2016.08.013) abstract

Interaction of primary cascades with different atomic grain boundaries in alpha-Zr: An atomic scale study, F Hatami and SAH Feghhi and A Arjhangmehr and A Esfandiarpour, JOURNAL OF NUCLEAR MATERIALS, 480, 362-373 (2016). (DOI: 10.1016/j.jnucmat.2016.05.036) abstract

X-ray diffraction study of the Y2Ti2O7 pyrochlore disordering sequence under irradiation, A Soulie and D Menut and JP Crocombette and A Chartier and N Sellami and G Sattonnay and I Monnet and JL Bechade, JOURNAL OF NUCLEAR MATERIALS, 480, 314-322 (2016). (DOI: 10.1016/j.jnucmat.2016.08.005) abstract

Molecular dynamics simulation of C/Si ratio effect on the irradiation swelling of beta-SiC, YY Li and W Xiao and HL Li, JOURNAL OF NUCLEAR MATERIALS, 480, 75-79 (2016). (DOI: 10.1016/j.jnucmat.2016.08.004) abstract

Molecular dynamics study of thermal conductivities of (U(0.7-x)Pu(0.3)AM(x))O-2, WW Li and JJ Ma and JG Du and G Jiang, JOURNAL OF NUCLEAR MATERIALS, 480, 47-51 (2016). (DOI: 10.1016/j.jnucmat.2016.07.007) abstract

The atomistic simulation of pressure-induced phase transition in uranium mononitride, VI Tseplyaev and SV Starikov, JOURNAL OF NUCLEAR MATERIALS, 480, 7-14 (2016). (DOI: 10.1016/j.jnucmat.2016.07.048) abstract

Sediment micromechanics in sheet flows induced by asymmetric waves: A CFD-DEM study, R Sun and H Xiao, COMPUTERS & GEOSCIENCES, 96, 35-46 (2016). (DOI: 10.1016/j.cageo.2016.07.007) abstract

Thermal conductivity of aligned CNT/polymer composites using mesoscopic simulation, B Zhou and W Luo and JQ Yang and XB Duan and YW Wen and HM Zhou and R Chen and B Shan, COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING, 90, 410-416 (2016). (DOI: 10.1016/j.compositesa.2016.07.023) abstract

Negative thermal expansion of poly(vinylidene fluoride) and polyethylene tie molecules: A molecular dynamics study, CR Wand and K Bolton, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 54, 2223-2232 (2016). (DOI: 10.1002/polb.24131) abstract

Heat Transfer Across Nanoparticle-Liquid Interfaces, AR Nair and SP Sathian, JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME, 138, 112402 (2016). (DOI: 10.1115/1.4033954) abstract

Orientation dependence of void growth at triple junction of grain boundaries in nanoscale tricrystal nickel film subjected to uniaxial tensile loading, YQ Zhang and SY Jiang and XM Zhu and D Sun, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 98, 220-232 (2016). (DOI: 10.1016/j.jpcs.2016.07.018) abstract

Numerical study on influences of bed resettling, breeding zone orientation, and purge gas on temperatures in solid breeders, JT Van Lew and A Ying and M Abdou, FUSION ENGINEERING AND DESIGN, 109, 539-544 (2016). (DOI: 10.1016/j.fusengdes.2016.02.059) abstract

The influence of crystal defects on the elastic properties of tungsten metals, HY Chang and Z Huang and SL Wen and JM Chen and X Liu and M Pan and Y Zhao, FUSION ENGINEERING AND DESIGN, 109, 321-325 (2016). (DOI: 10.1016/j.fusengdes.2016.03.003) abstract

Stability of vacancy-oxygen complexes in bulk nickel: Atomistic and ab initio calculations, H Zenia and K Lounis and EH Megchiche and C Mijoule, COMPUTATIONAL MATERIALS SCIENCE, 124, 428-437 (2016). (DOI: 10.1016/j.commatsci.2016.07.023) abstract

A molecular dynamics study of the shock-induced defect microstructure in single crystal Cu, P Wen and G Tao and CQ Pang and SQ Yuan and Q Wang, COMPUTATIONAL MATERIALS SCIENCE, 124, 304-310 (2016). (DOI: 10.1016/j.commatsci.2016.08.010) abstract

Harmonic effects in atomistic phase interactions between phonons and dislocations moving at relativistic velocities, N Burbery and R Das and WG Ferguson, COMPUTATIONAL MATERIALS SCIENCE, 124, 259-266 (2016). (DOI: 10.1016/j.commatsci.2016.08.001) abstract

A modified embedded atom method potential for interstitial oxygen in titanium, PC Zhang and DR Trinkle, COMPUTATIONAL MATERIALS SCIENCE, 124, 204-210 (2016). (DOI: 10.1016/j.commatsci.2016.07.039) abstract

The self-propelled movement of the water nanodroplet in different surface wettability gradients: A contact angle view, K Zhang and FH Wang and X Zhao, COMPUTATIONAL MATERIALS SCIENCE, 124, 190-194 (2016). (DOI: 10.1016/j.commatsci.2016.07.026) abstract

Influence of curvature on water desalination through the graphene membrane with Si-passivated nanopore, S Ebrahimi, COMPUTATIONAL MATERIALS SCIENCE, 124, 160-165 (2016). (DOI: 10.1016/j.commatsci.2016.07.036) abstract

On the role of Sm in solidification of Al-Sm metallic glasses, GB Bokas and L Zhao and JH Perepezko and I Szlufarska, SCRIPTA MATERIALIA, 124, 99-102 (2016). (DOI: 10.1016/j.scriptamat.2016.06.045) abstract

Molecular dynamics simulations of the structure and mechanical properties of silica glass using ReaxFF, SC Chowdhury and BZ Haque and JW Gillespie, JOURNAL OF MATERIALS SCIENCE, 51, 10139-10159 (2016). (DOI: 10.1007/s10853-016-0242-8) abstract

Thermal transport in oxidized polycrystalline graphene, X Mu and ZG Song and YL Wang and ZP Xu and DB Go and TF Luo, CARBON, 108, 318-326 (2016). (DOI: 10.1016/j.carbon.2016.07.023) abstract

Mechanical properties of wrinkled graphene generated by topological defects, HS Qin and Y Sun and JZ Liu and YL Liu, CARBON, 108, 204-214 (2016). (DOI: 10.1016/j.carbon.2016.07.014) abstract

Mitigation of chemical wear by graphene platelets during diamond cutting of steel, B Chu and YF Shi and J Samuel, CARBON, 108, 61-71 (2016). (DOI: 10.1016/j.carbon.2016.06.036) abstract

Early stages of irradiation induced dislocations in urania, A Chartier and C Onofri and L Van Brutzel and C Sabathier and O Dorosh and J Jagielski, APPLIED PHYSICS LETTERS, 109, 181902 (2016). (DOI: 10.1063/1.4967191) abstract

Thermophysical properties and oxygen transport in (Th-x, Pu1-x)O-2, COT Galvin and MWD Cooper and MJD Rushton and RW Grimes, SCIENTIFIC REPORTS, 6, 36024 (2016). (DOI: 10.1038/srep36024) abstract

Strengthening mechanisms and dislocation processes in < 111 > textured nanotwinned copper, X Zhao and C Lu and AK Tieu and LQ Pei and L Zhang and KY Cheng and MH Huang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 676, 474-486 (2016). (DOI: 10.1016/j.msea.2016.08.127) abstract

Interactions between prismatic dislocation loop and coherent twin boundary under nanoindentation investigated by molecular dynamics, QT Liu and L Deng and XY Wang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 676, 182-190 (2016). (DOI: 10.1016/j.msea.2016.08.075) abstract

Diblock-copolymer thin films under shear, LS Shagolsem and T Kreer and A Galuschko and JU Sommer, JOURNAL OF CHEMICAL PHYSICS, 145, 164908 (2016). (DOI: 10.1063/1.4966151) abstract

Non-equilibrium phase behavior and friction of confined molecular films under shear: A non-equilibrium molecular dynamics study, S Mackowiak and DM Heyes and D Dini and AC Branka, JOURNAL OF CHEMICAL PHYSICS, 145, 164704 (2016). (DOI: 10.1063/1.4965829) abstract

Revisiting the droplet simulation approach to derive force-field parameters for water on molybdenum disulfide from wetting angle measurements, F Leroy, JOURNAL OF CHEMICAL PHYSICS, 145, 164705 (2016). (DOI: 10.1063/1.4966215) abstract

Counterion-induced swelling of ionic microgels, AR Denton and QY Tang, JOURNAL OF CHEMICAL PHYSICS, 145, 164901 (2016). (DOI: 10.1063/1.4964864) abstract

Charge-transfer interatomic potential for investigation of the thermal- oxidation growth process of silicon, S Takamoto and T Kumagai and T Yamasaki and T Ohno and C Kaneta and A Hatano and S Izumi, JOURNAL OF APPLIED PHYSICS, 120, 165109 (2016). (DOI: 10.1063/1.4965863) abstract

Influence of free surface nanorelief on the rear spallation threshold: Molecular-dynamics investigation, AE Mayer and AA Ebel, JOURNAL OF APPLIED PHYSICS, 120, 165903 (2016). (DOI: 10.1063/1.4966555) abstract

Water desalination by electrical resonance inside carbon nanotubes, JW Feng and HM Ding and YQ Ma, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 28290-28296 (2016). (DOI: 10.1039/c6cp04201e) abstract

Hi-C-constrained physical models of human chromosomes recover functionally-related properties of genome organization, M Di Stefano and J Paulsen and TG Lien and E Hovig and C Micheletti, SCIENTIFIC REPORTS, 6, 35985 (2016). (DOI: 10.1038/srep35985) abstract

Disentangling the Photophysics of DNA-Stabilized Silver Nanocluster Emitters, M Berdakin and M Taccone and KJ Julian and G Pino and CG Sanchez, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 24409-24416 (2016). (DOI: 10.1021/acs.jpcc.6b05363) abstract

Compositional and Structural AtomisticStudy of Amorphous Si-B-N Networks of Interest for High-Performance Coatings, J Al-Ghalith and A Dasmahapatra and P Kroll and E Meletis and T Dumitrica, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 24346-24353 (2016). (DOI: 10.1021/acs.jpcc.6b07507) abstract

Hydrogen Recombination Rates on Silica from Atomic-Scale Calculations, KK Mackay and JB Freund and HT Johnson, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 24137-24147 (2016). (DOI: 10.1021/acs.jpcc.6b07365) abstract

3D Porous Graphene by Low-Temperature Plasma Welding for Bone Implants, D Chakravarty and CS Tiwary and CF Woellner and S Radhakrishnan and S Vinod and S Ozden and PAD Autreto and S Bhowmick and S Asif and SA Mani and DS Galvao and PM Ajayan, ADVANCED MATERIALS, 28, 8959-8967 (2016). (DOI: 10.1002/adma.201603146) abstract

Decoupled length scales for diffusivity and viscosity in glass-forming liquids, HL Peng and T Voigtmann, PHYSICAL REVIEW E, 94, 042612 (2016). (DOI: 10.1103/PhysRevE.94.042612) abstract

Defining a Physical Basis for Diversity in Protein Self-Assemblies Using a Minimal Model, S Ranganathan and SK Maji and R Padinhateeri, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 13911-13922 (2016). (DOI: 10.1021/jacs.6b06433) abstract

Self-assembly of rod-coil-rod triblock copolymers: A route toward hierarchical liquid crystalline structures, YL Li and T Jiang and LQ Wang and SL Lin and JP Lin, POLYMER, 103, 64-72 (2016). (DOI: 10.1016/j.polymer.2016.09.028) abstract

Theoretical approaches to starlike polymer brushes in Theta-solvent, H Merlitz and CW Li and CX Wu and JU Sommer, POLYMER, 103, 57-63 (2016). (DOI: 10.1016/j.polymer.2016.09.015) abstract

Molecular Dynamics Simulation of Thermal Transport in UO2 Containing Uranium, Oxygen, and Fission-product Defects, XY Liu and MWD Cooper and KJ McClellan and JC Lashley and DD Byler and BDC Bell and RW Grimes and CR Stanek and DA Andersson, PHYSICAL REVIEW APPLIED, 6, 044015 (2016). (DOI: 10.1103/PhysRevApplied.6.044015) abstract

Simulation of Rutherford backscattering spectrometry from arbitrary atom structures, S Zhang and K Nordlund and F Djurabekova and Y Zhang and G Velisa and TS Wang, PHYSICAL REVIEW E, 94, 043319 (2016). (DOI: 10.1103/PhysRevE.94.043319) abstract

Critical scaling of icosahedral medium-range order in CuZr metallic glass-forming liquids, ZW Wu and FX Li and CW Huo and MZ Li and WH Wang and KX Liu, SCIENTIFIC REPORTS, 6, 35967 (2016). (DOI: 10.1038/srep35967) abstract

Dynamics of Bottlebrush Networks, Z Cao and WFM Daniel and M Vatankhah-Varnosfaderani and SS Sheiko and AV Dobrynin, MACROMOLECULES, 49, 8009-8017 (2016). (DOI: 10.1021/acs.macromol.6b01358) abstract

Molecular dynamics study of the growth of crystalline ZrO2, J Houska, SURFACE & COATINGS TECHNOLOGY, 304, 23-30 (2016). (DOI: 10.1016/j.surfcoat.2016.07.004) abstract

Relation of vibrational excitations and thermal conductivity to elastic heterogeneities in disordered solids, H Mizuno and S Mossa and JL Barrat, PHYSICAL REVIEW B, 94, 144303 (2016). (DOI: 10.1103/PhysRevB.94.144303) abstract

Molecular model for chirality phenomena, F Latinwo and FH Stillinger and PG Debenedetti, JOURNAL OF CHEMICAL PHYSICS, 145, 154503 (2016). (DOI: 10.1063/1.4964678) abstract

Direct calculation of the critical Casimir force in a binary fluid, F Puosi and DL Cardozo and S Ciliberto and PCW Holdsworth, PHYSICAL REVIEW E, 94, 040102 (2016). (DOI: 10.1103/PhysRevE.94.040102) abstract

Stress-strain behavior of block-copolymers and their nanocomposites filled with uniform or Janus nanoparticles under shear: a molecular dynamics simulation, L Wang and HJ Liu and FZ Li and JX Shen and ZJ Zheng and YY Gao and J Liu and YP Wu and LQ Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 27232-27244 (2016). (DOI: 10.1039/c6cp05853a) abstract

Anharmonic renormalization of the dispersion of flexural modes in graphene using atomistic calculations, HJ Wang and MS Daw, PHYSICAL REVIEW B, 94, 155434 (2016). (DOI: 10.1103/PhysRevB.94.155434) abstract

Hydrogen Storage in Palladium Hollow Nanoparticles, FJ Valencia and RI Gonzalez and D Tramontina and J Rogan and JA Valdivia and M Kiwi and EM Bringa, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 23836-23841 (2016). (DOI: 10.1021/acs.jpcc.6b07895) abstract

Thermal Conductivity of Graphene Wrinkles: A Molecular Dynamics Simulation, L Cui and XZ Du and GS Wei and YH Feng, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 23807-23812 (2016). (DOI: 10.1021/acs.jpcc.6b07162) abstract

Existence of Multiple Phases of Water at Nanotube Interfaces, AB Farimani and NR Aluru, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 23763-23771 (2016). (DOI: 10.1021/acs.jpcc.6b06156) abstract

Characterizing the Fundamental Adhesion of Polyimide Monomers on Crystalline and Glassy Silica Surfaces: A Molecular Dynamics Study, S Goyal and HH Park and SH Lee and E Savoy and ME McKenzie and AR Rammohan and JC Mauro and H Kim and K Min and E Cho, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 23631-23639 (2016). (DOI: 10.1021/acs.jpcc.6b08081) abstract

Age and structure of a model vapour-deposited glass, DR Reid and I Lyubimov and MD Ediger and JJ de Pablo, NATURE COMMUNICATIONS, 7, 13062 (2016). (DOI: 10.1038/ncomms13062) abstract

Intercalation of Glucose in NiMn-Layered Double Hydroxide Nanosheets: an Effective Path Way towards Battery-type Electrodes with Enhanced Performance, L Lv and K Xu and CD Wang and HZ Wan and YJ Ruan and J Liu and RJ Zou and L Miao and K Ostrikov and YC Lan and JJ Jiang, ELECTROCHIMICA ACTA, 216, 35-43 (2016). (DOI: 10.1016/j.electacta.2016.08.149) abstract

Molecular dynamics simulation of transport characteristics of water molecules through high aspect ratio hourglass-shaped pore, M Shahbabaei and D Kim, COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 507, 190-199 (2016). (DOI: 10.1016/j.colsurfa.2016.07.009) abstract

Yielding of glass under shear: A directed percolation transition precedes shear-band formation, GP Shrivastav and P Chaudhuri and J Horbach, PHYSICAL REVIEW E, 94, 042605 (2016). (DOI: 10.1103/PhysRevE.94.042605) abstract

Single-Bond Association Kinetics Determined by Tethered Particle Motion: Concept and Simulations, KE Merkus and MWJ Prins and C Storm, BIOPHYSICAL JOURNAL, 111, 1612-1620 (2016). (DOI: 10.1016/j.bpj.2016.08.045) abstract

Growth of CdTe on Si(100) surface by ionized cluster beam technique: Experimental and molecular dynamics simulation, H Araghi and Z Zabihi and P Nayebi and MM Ehsani, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 385, 89-93 (2016). (DOI: 10.1016/j.nimb.2016.08.018) abstract

Strongly correlated breeding of high-speed dislocations, QJ Li and J Li and ZW Shan and E Ma, ACTA MATERIALIA, 119, 229-241 (2016). (DOI: 10.1016/j.actamat.2016.07.053) abstract

Atomistic investigation into the atomic structure and energetics of the ferrite-cementite interface: The Bagaryatskii orientation, M Guziewski and SP Coleman and CR Weinberger, ACTA MATERIALIA, 119, 184-192 (2016). (DOI: 10.1016/j.actamat.2016.08.017) abstract

A phenomenological dislocation mobility law for bcc metals, G Po and YN Cui and D Rivera and D Cereceda and TD Swinburne and J Marian and N Ghoniem, ACTA MATERIALIA, 119, 123-135 (2016). (DOI: 10.1016/j.actamat.2016.08.016) abstract

Adhesion mechanics of graphene on textured substrates, NG Boddeti and R Long and ML Dunn, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 97-98, 56-74 (2016). (DOI: 10.1016/j.ijsolstr.2016.07.043) abstract

Structural evaluation and deformation features of interface of joint between nano-crystalline Fe-Ni-Cr alloy and nano-crystalline Ni during creep process, S Pal and M Meraj, MATERIALS & DESIGN, 108, 168-182 (2016). (DOI: 10.1016/j.matdes.2016.06.086) abstract

Ion-pairing and aggregation of ionic liquid-neutralized polyoxometalate salts in aqueous solutions, Y Mei and W Huang and Z Yang and J Wang and XN Yang, FLUID PHASE EQUILIBRIA, 425, 31-39 (2016). (DOI: 10.1016/j.fluid.2016.05.006) abstract

On dislocation glide in MgSiO3 bridgmanite at high-pressure and high- temperature, A Kraych and P Carrez and P Cordier, EARTH AND PLANETARY SCIENCE LETTERS, 452, 60-68 (2016). (DOI: 10.1016/j.epsl.2016.07.035) abstract

Wettability of Ag nanocluster on Cu-Ni alloys: A computational approach, DH Chung and H Guk and SH Choi and D Kim, JOURNAL OF ALLOYS AND COMPOUNDS, 682, 844-849 (2016). (DOI: 10.1016/j.jallcom.2016.05.066) abstract

Nature of the cubic to tetragonal phase transition in methylammonium lead iodide perovskite, WA Saidi and JJ Choi, JOURNAL OF CHEMICAL PHYSICS, 145, 144702 (2016). (DOI: 10.1063/1.4964094) abstract

Communication: Polymer entanglement dynamics: Role of attractive interactions, GS Grest, JOURNAL OF CHEMICAL PHYSICS, 145, 141101 (2016). (DOI: 10.1063/1.4964617) abstract

Predicting kinetic nanocrystal shapes through multi-scale theory and simulation: Polyvinylpyrrolidone-mediated growth of Ag nanocrystals, T Balankura and X Qi and Y Zhou and KA Fichthorn, JOURNAL OF CHEMICAL PHYSICS, 145, 144106 (2016). (DOI: 10.1063/1.4964297) abstract

Ice nucleation on nanotextured surfaces: the influence of surface fraction, pillar height and wetting states, AK Metya and JK Singh and F Muller-Plathe, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 26796-26806 (2016). (DOI: 10.1039/c6cp04382h) abstract

Molecular transport through capillaries made with atomic-scale precision, B Radha and A Esfandiar and FC Wang and AP Rooney and K Gopinadhan and A Keerthi and A Mishchenko and A Janardanan and P Blake and L Fumagalli and M Lozada-Hidalgo and S Garaj and SJ Haigh and IV Grigorieva and HA Wu and AK Geim, NATURE, 538, 222-+ (2016). (DOI: 10.1038/nature19363) abstract

Atomistic migration mechanisms of atomically flat, stepped, and kinked grain boundaries, R Hadian and B Grabowski and CP Race and J Neugebauer, PHYSICAL REVIEW B, 94, 165413 (2016). (DOI: 10.1103/PhysRevB.94.165413) abstract

Phonon dispersion relation of metallic glasses, D Crespo and P Bruna and A Valles and E Pineda, PHYSICAL REVIEW B, 94, 144205 (2016). (DOI: 10.1103/PhysRevB.94.144205) abstract

Molecular Dynamics Simulations of Shock Wave Propagation through the Crystal-Melt Interface of (100)-Oriented Nitromethane, S Jiang and TD Sewell and DL Thompson, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 22989-23000 (2016). (DOI: 10.1021/acs.jpcc.6b07002) abstract

Proton Hopping Mechanisms in a Protic Organic Ionic Plastic Crystal, A Mondal and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 22903-22909 (2016). (DOI: 10.1021/acs.jpcc.6b08274) abstract

Effects of size and surface on the auxetic behaviour of monolayer graphene kirigami, K Cai and J Luo and YR Ling and J Wan and QH Qin, SCIENTIFIC REPORTS, 6, 35157 (2016). (DOI: 10.1038/srep35157) abstract

Hierarchical Graphene-Based Films with Dynamic Self-Stiffening for Biomimetic Artificial Muscle, ZH Dai and YL Wang and LQ Liu and XL Liu and PH Tan and ZP Xu and J Kuang and Q Liu and J Lou and Z Zhang, ADVANCED FUNCTIONAL MATERIALS, 26, 7003-7010 (2016). (DOI: 10.1002/adfm.201503917) abstract

Surface Rebound of Relativistic Dislocations Directly and Efficiently Initiates Deformation Twinning, QJ Li and J Li and ZW Shan and E Ma, PHYSICAL REVIEW LETTERS, 117, 165501 (2016). (DOI: 10.1103/PhysRevLett.117.165501) abstract

The Glass Transition of a Single Macromolecule, WL Merling and JB Mileski and JF Douglas and DS Simmons, MACROMOLECULES, 49, 7597-7604 (2016). (DOI: 10.1021/acs.macromol.6b01461) abstract

Molecular Origins of Dynamic Coupling between Water and Hydrated Polyacrylate Gels, F Khabaz and S Mani and R Khare, MACROMOLECULES, 49, 7551-7562 (2016). (DOI: 10.1021/acs.macromol.6b00938) abstract

Effects of oxidation on tensile deformation of iron nanowires: Insights from reactive molecular dynamics simulations, G Aral and YJ Wang and S Ogata and ACT van Duin, JOURNAL OF APPLIED PHYSICS, 120, 135104 (2016). (DOI: 10.1063/1.4963828) abstract

Phonon thermal properties of graphene from molecular dynamics using different potentials, JH Zou and ZQ Ye and BY Cao, JOURNAL OF CHEMICAL PHYSICS, 145, 134705 (2016). (DOI: 10.1063/1.4963918) abstract

Memory effects in nanoparticle dynamics and transport, T Sanghi and R Bhadauria and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 145, 134108 (2016). (DOI: 10.1063/1.4964287) abstract

A molecular dynamics study of the role of molecular water on the structure and mechanics of amorphous geopolymer binders, MR Sadat and S Bringuier and Abu Asaduzzaman and K Muralidharan and L Zhang, JOURNAL OF CHEMICAL PHYSICS, 145, 134706 (2016). (DOI: 10.1063/1.4964301) abstract

Removing the barrier to the calculation of activation energies, OO Mesele and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 145, 134107 (2016). (DOI: 10.1063/1.4964284) abstract

Diffusion of helical particles in the screw-like nematic phase, G Cinacchi and AM Pintus and A Tani, JOURNAL OF CHEMICAL PHYSICS, 145, 134903 (2016). (DOI: 10.1063/1.4963016) abstract

Thermally-nucleated self-assembly of water and alcohol into stable structures at hydrophobic interfaces, K Voitchovsky and D Giofre and JJ Segura and F Stellacci and M Ceriotti, NATURE COMMUNICATIONS, 7, 13064 (2016). (DOI: 10.1038/ncomms13064) abstract

Tailoring Thermal Conductivity of Single-stranded Carbon-chain Polymers through Atomic Mass Modification, QW Liao and LP Zeng and ZC Liu and W Liu, SCIENTIFIC REPORTS, 6, 34999 (2016). (DOI: 10.1038/srep34999) abstract

Buckled graphene for efficient energy harvest, storage and conversion, JW Jiang, NANOTECHNOLOGY, 27, 405402 (2016). (DOI: 10.1088/0957-4484/27/40/405402) abstract

Low viscosity and high attenuation in MgSiO3 post-perovskite inferred from atomic-scale calculations, AM Goryaeva and P Carrez and P Cordier, SCIENTIFIC REPORTS, 6, 34771 (2016). (DOI: 10.1038/srep34771) abstract

Virtual Screening for High Carrier Mobility in Organic Semiconductors, C Schober and K Reuter and H Oberhofer, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 3973-3977 (2016). (DOI: 10.1021/acs.jpclett.6b01657) abstract

Ab Initio-Based Bond Order Potential to Investigate Low Thermal Conductivity of Stanene Nanostructures, MJ Cherukara and B Narayanan and A Kinaci and K Sasikumar and SK Gray and MKY Chan and SKRS Sankaranarayanan, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 3752-3759 (2016). (DOI: 10.1021/acs.jpclett.6b01562) abstract

Correlation between Viscoelastic Moduli and Atomic Rearrangements in Metallic Glasses, HB Yu and R Richert and K Samwer, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 3747-3751 (2016). (DOI: 10.1021/acs.jpclett.6b01738) abstract

Water Permeation and Ion Rejection in Layer-by-Layer Stacked Graphene Oxide Nanochannels: A Molecular Dynamics Simulation, HW Dai and ZJ Xu and XN Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 22585-22596 (2016). (DOI: 10.1021/acs.jpcc.6b05337) abstract

Effect of organization of semi-flexible polymers on mechanical properties of its composite with single wall carbon nanotubes, S Kumar and SK Pattanayek, COMPOSITES SCIENCE AND TECHNOLOGY, 134, 242-250 (2016). (DOI: 10.1016/j.compscitech.2016.09.003) abstract

Grain Boundary Specific Segregation in Nanocrystalline Fe(Cr), XY Zhou and XX Yu and T Kaub and RL Martens and GB Thompson, SCIENTIFIC REPORTS, 6, 34642 (2016). (DOI: 10.1038/srep34642) abstract

Influence of prestress on shock behavior of polycrystalline iron via atomistic simulations, GW Ren and SW Zhang and C Fan and YT Chen, ACTA PHYSICA SINICA, 65, 196203 (2016). (DOI: 10.7498/aps.65.196203) abstract

Nanoparticle growth by collection of ions: orbital motion limited theory and collision-enhanced collection, I Pilch and L Caillault and T Minea and U Helmersson and AA Tal and IA Abrikosov and EP Munger and N Brenning, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 49, 395208 (2016). (DOI: 10.1088/0022-3727/49/39/395208) abstract

How curvature-generating proteins build scaffolds on membrane nanotubes, M Simunovic and E Evergren and I Golushko and C Prevost and HF Renard and L Johannes and HT McMahon and V Lorman and GA Voth and P Bassereau, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 113, 11226-11231 (2016). (DOI: 10.1073/pnas.1606943113) abstract

Mechanism and energetics of < c plus a > dislocation cross-slip in hcp metals, ZX Wu and WA Curtin, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 113, 11137-11142 (2016). (DOI: 10.1073/pnas.1603966113) abstract

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Development of a gas-solid drag law for clustered particles using particle-resolved direct numerical simulation, M Mehrabadi and E Murphy and S Subramaniam, CHEMICAL ENGINEERING SCIENCE, 152, 199-212 (2016). (DOI: 10.1016/j.ces.2016.06.006) abstract

Activation volumes of oxygen self-diffusion in fluorite structured oxides, SRG Christopoulos and A Kordatos and MWD Cooper and ME Fitzpatrick and A Chroneos, MATERIALS RESEARCH EXPRESS, 3, 105504 (2016). (DOI: 10.1088/2053-1591/3/10/105504) abstract

Molecular Dynamics Simulation on Pressure and Thickness Dependent Density of Squalane Film, L Pan and CH Gao, JOURNAL OF WUHAN UNIVERSITY OF TECHNOLOGY-MATERIALS SCIENCE EDITION, 31, 955-960 (2016). (DOI: 10.1007/s11595-016-1474-9) abstract

The vibration of nanosprings affected by van der Waals interactions, JH Zhao and SD Ben and PS Yu, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 472, 20160242 (2016). (DOI: 10.1098/rspa.2016.0242) abstract

Simulated Cu-Zr glassy alloys: the impact of composition on icosahedral order, BA Klumov and RE Ryltsev and NM Chtchelkatchev, JETP LETTERS, 104, 546-551 (2016). (DOI: 10.1134/S0021364016200017) abstract

Empirical potential simulations of interstitial dislocation loops in uranium dioxide, A Le Prioux and P Fossati and S Maillard and T Jourdan and P Maugis, JOURNAL OF NUCLEAR MATERIALS, 479, 576-584 (2016). (DOI: 10.1016/j.jnucmat.2016.07.046) abstract

Density functional theory-based derivation of an interatomic pair potential for helium impurities in nickel, E Torres and J Pencer and DD Radford, JOURNAL OF NUCLEAR MATERIALS, 479, 240-248 (2016). (DOI: 10.1016/j.jnucmat.2016.07.009) abstract

Melting behavior of (Th,U)O-2 and (Th,Pu)O-2 mixed oxides, PS Ghosh and N Kuganathan and COT Galvin and A Arya and GK Dey and BK Dutta and RW Grimes, JOURNAL OF NUCLEAR MATERIALS, 479, 112-122 (2016). (DOI: 10.1016/j.jnucmat.2016.06.037) abstract

Effect of electric field on lithium ion in silicene channel. Computer experiment, AE Galashev and YP Zaikov and RG Vladykin, RUSSIAN JOURNAL OF ELECTROCHEMISTRY, 52, 966-974 (2016). (DOI: 10.1134/S1023193516100049) abstract

Role of Bending Energy and Knot Chirality in Knot Distribution and Their Effective Interaction along Stretched Semiflexible Polymers, S Najafi and R Podgornik and R Potestio and L Tubiana, POLYMERS, 8, 347 (2016). (DOI: 10.3390/polym8100347) abstract

Conformation Change, Tension Propagation and Drift-Diffusion Properties of Polyelectrolyte in Nanopore Translocation, PY Hsiao, POLYMERS, 8, 378 (2016). (DOI: 10.3390/polym8100378) abstract

High-performance powder diffraction pattern simulation for large-scale atomistic models via full-precision pair distribution function computation, A Leonardi and DL Bish, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 49, 1593-1608 (2016). (DOI: 10.1107/S1600576716011729) abstract

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The role of complexions in metallic nano-grain stability and deformation, TJ Rupert, CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 20, 257-267 (2016). (DOI: 10.1016/j.cossms.2016.05.005) abstract

100 years of Debye's scattering equation, L Gelisio and P Scardi, ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 72, 608-620 (2016). (DOI: 10.1107/S2053273316014881) abstract

Mechanical properties of various two-dimensional silicon carbide sheets: An atomistic study, DT Nguyen and MQ Le, SUPERLATTICES AND MICROSTRUCTURES, 98, 102-115 (2016). (DOI: 10.1016/j.spmi.2016.08.003) abstract

Fore-wake excitations from moving charged objects in a complex plasma, SK Tiwari and A Sen, PHYSICS OF PLASMAS, 23, 100705 (2016). (DOI: 10.1063/1.4964908) abstract

Crystal metamorphosis at stress extremes: how soft phonons turn into lattice defects, XH Liu and JF Gu and Y Shen and J Li, NPG ASIA MATERIALS, 8, e320 (2016). (DOI: 10.1038/am.2016.154) abstract

Ionic Adsorption and Desorption of CNT Nanoropes, JJ Shang and QS Yang and XH Yan and XQ He and KM Liew, NANOMATERIALS, 6, 177 (2016). (DOI: 10.3390/nano6100177) abstract

Wetting and evaporation of argon nanodroplets on smooth and rough substrates: Molecular dynamics simulations, Q Li and BH Wang and YG Chen and ZC Zhao, CHEMICAL PHYSICS LETTERS, 662, 73-79 (2016). (DOI: 10.1016/j.cplett.2016.04.090) abstract

Interfacial friction of ethanol-water mixtures in graphene pores, HW Dai and SY Liu and MY Zhao and ZJ Xu and XN Yang, MICROFLUIDICS AND NANOFLUIDICS, 20, 141 (2016). (DOI: 10.1007/s10404-016-1805-3) abstract

Atomistic-scale investigation of effective stress principle of saturated porous materials by molecular dynamics, C Zhang and Z Liu and P Deng, GEOPHYSICAL RESEARCH LETTERS, 43, 10257-10265 (2016). (DOI: 10.1002/2016GL070101) abstract

High-Performance Thermogalvanic Cell Based on Organic Nanofluids, HY Sun and JH Pu and GH Tang, ACTA PHYSICO-CHIMICA SINICA, 32, 2555-2562 (2016). (DOI: 10.3866/PKU.WHXB201606281) abstract

Efficient Blue Electroluminescence Using Quantum-Confined Two- Dimensional Perovskites, S Kumar and J Jagielski and S Yakunin and P Rice and YC Chiu and MC Wang and G Nedelcu and Y Kim and SC Lin and EJG Santos and MV Kovalenko and CJ Shih, ACS NANO, 10, 9720-9729 (2016). (DOI: 10.1021/acsnano.6b05775) abstract

Effect of segregated alloying element on the intrinsic fracture behavior of Mg, GX Zu and S Groh, THEORETICAL AND APPLIED FRACTURE MECHANICS, 85, 236-245 (2016). (DOI: 10.1016/j.tafmec.2016.02.010) abstract

Thermal and mechanical properties of thermosetting polymers using coarse-grained simulation, C Jang and CF Abrams, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 225, 1775-1783 (2016). (DOI: 10.1140/epjst/e2016-60143-0) abstract

Dynamics in entangled polyethylene melts, KM Salerno and A Agrawal and BL Peters and D Perahia and GS Grest, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 225, 1707-1722 (2016). (DOI: 10.1140/epjst/e2016-60142-7) abstract

Accurate and general treatment of electrostatic interaction in Hamiltonian adaptive resolution simulations, M Heidari and R Cortes- Huerto and D Donadio and R Potestio, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 225, 1505-1526 (2016). (DOI: 10.1140/epjst/e2016-60151-6) abstract

Flow of Gases in Organic-Nanoscale Channels: A Boundary-Driven Molecular Simulation Study, M Kazemi and A Takbiri-Borujeni, ENERGY & FUELS, 30, 8156-8163 (2016). (DOI: 10.1021/acs.energyfuels.6b01456) abstract

Study of Friction between Liquid Crystals and Crystalline Surfaces by Molecular Dynamic Simulations, YW Zhang and XS Chen and W Chen, COMMUNICATIONS IN THEORETICAL PHYSICS, 66, 467-473 (2016). abstract

Collision Dynamics of an Energetic Carbon Ion Impinging on the Stone- Wales Defect in a Single-walled Carbon Nanotube, C Zhang and F Mao and XR Meng and CL Pan and SD Sheng, CHEMICAL RESEARCH IN CHINESE UNIVERSITIES, 32, 803-807 (2016). (DOI: 10.1007/s40242-016-6179-2) abstract

Negative Thermophoresis in Concentric Carbon Nanotube Nanodevices, JT Leng and ZR Guo and HW Zhang and TC Chang and XM Guo and HJ Gao, NANO LETTERS, 16, 6396-6402 (2016). (DOI: 10.1021/acs.nanolett.6b02815) abstract

The force-field derivation and application of explosive/additive interfaces, Y Long and J Chen, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 075013 (2016). (DOI: 10.1088/0965-0393/24/7/075013) abstract

Empirical force field-based kinetic Monte Carlo simulation of precipitate evolution and growth in Al-Cu alloys, K Joshi and S Chaudhuri, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 075012 (2016). (DOI: 10.1088/0965-0393/24/7/075012) abstract

Linking simulations and experiments for the multiscale tracking of thermally induced martensitic phase transformation in NiTi SMA, S Gur and GN Frantziskonis, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 075006 (2016). (DOI: 10.1088/0965-0393/24/7/075006) abstract

Quantifying grain boundary damage tolerance with atomistic simulations, D Foley and GJ Tucker, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 075011 (2016). (DOI: 10.1088/0965-0393/24/7/075011) abstract

Understanding the effect of porosity on thermal properties of yttria- stabilized zirconia using molecular dynamics, XZ Wang and XY Liu and QY Chen and W Huang and S Pilla and GY Liang, JOURNAL OF MOLECULAR LIQUIDS, 222, 88-93 (2016). (DOI: 10.1016/j.molliq.2016.07.018) abstract

A Seamless Grid-Based Interface for Mean-Field QM/MM Coupled with Efficient Solvation Free Energy Calculations, HK Lim and H Lee and H Kim, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 5088-5099 (2016). (DOI: 10.1021/acs.jctc.6b00469) abstract

Molecular dynamics of adhesion force of single-walled carbon nanotubes, J Liu and XB Tang and FD Chen and H Huang and H Li and D Chen, DIAMOND AND RELATED MATERIALS, 69, 74-80 (2016). (DOI: 10.1016/j.diamond.2016.07.009) abstract

Nanoparticle chemically end-linking elastomer network with super-low hysteresis loss for fuel-saving automobile, J Liu and ZJ Zheng and FZ Li and WW Lei and YY Gao and YP Wu and LQ Zhang and ZL Wang, NANO ENERGY, 28, 87-96 (2016). (DOI: 10.1016/j.nanoen.2016.08.002) abstract

Fast mass transport of oil and supercritical carbon dioxide through organic nanopores in shale, S Wang and F Javadpour and QH Feng, FUEL, 181, 741-758 (2016). (DOI: 10.1016/j.fuel.2016.05.057) abstract

ReaxFF and DFT study on the sulfur transformation mechanism during the oxidation process of lignite, GY Li and F Wang and JP Wang and YY Li and AQ Li and YH Liang, FUEL, 181, 238-247 (2016). (DOI: 10.1016/j.fuel.2016.04.068) abstract

Structure and Dynamics of Water at Step Edges on the Calcite 10(1 )over-bar4 Surface, M De La Pierre and P Raiteri and JD Gale, CRYSTAL GROWTH & DESIGN, 16, 5907-5914 (2016). (DOI: 10.1021/acs.cgd.6b00957) abstract

Internal Structure of 15 nm 3-Helix Micelle Revealed by Small-Angle Neutron Scattering and Coarse-Grained MD Simulation, J Ang and D Ma and R Lund and S Keten and T Xu, BIOMACROMOLECULES, 17, 3262-3267 (2016). (DOI: 10.1021/acs.biomac.6b00986) abstract

Central-force decomposition of spline-based modified embedded atom method potential, S Winczewski and J Dziedzic and J Rybicki, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 075003 (2016). (DOI: 10.1088/0965-0393/24/7/075003) abstract

Constriction size distributions of granular filters: a numerical study, T Shire and C O'Sullivan, GEOTECHNIQUE, 66, 826-839 (2016). (DOI: 10.1680/jgeot.15.P.215) abstract

Thermal and Chemical Stability of n-Hexadecanethiol Monolayers on Au(111) in O-2 Environments, FP Cometto and G Ruano and FA Soria and CA Calderon and PA Paredes-Olivera and G Zampieri and EM Patrito, ELECTROCHIMICA ACTA, 215, 313-325 (2016). (DOI: 10.1016/j.electacta.2016.08.119) abstract

Static and dynamic properties of polymer brush with topological ring structures: Molecular dynamic simulation, WB Wan and HH Lv and H Merlitz and CX Wu, CHINESE PHYSICS B, 25, 106101 (2016). (DOI: 10.1088/1674-1056/25/10/106101) abstract

Effect of strain field on displacement cascade in tungsten studied by molecular dynamics simulation, D Wang and N Gao and ZG Wang and X Gao and WH He and MH Cui and LL Pang and YB Zhu, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 384, 68-75 (2016). (DOI: 10.1016/j.nimb.2016.08.006) abstract

Pipe and grain boundary diffusion of He in UO2, COT Galvin and MWD Cooper and PCM Fossati and CR Stanek and RW Grimes and DA Andersson, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 405002 (2016). (DOI: 10.1088/0953-8984/28/40/405002) abstract

Development of Xe and Kr empirical potentials for CeO2, ThO2, UO2 and PuO2, combining DFT with high temperature MD, MWD Cooper and N Kuganathan and PA Burr and MJD Rushton and RW Grimes and CR Stanek and DA Andersson, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 405401 (2016). (DOI: 10.1088/0953-8984/28/40/405401) abstract

Exploring the concurrence of phase transition and grain growth in nanostructured alloy, LK Huang and WT Lin and B Lin and F Liu, ACTA MATERIALIA, 118, 306-316 (2016). (DOI: 10.1016/j.actamat.2016.07.052) abstract

Substantial tensile ductility in sputtered Zr-Ni-Al nano-sized metallic glass, R Liontas and M Jafary-Zadeh and QS Zeng and YW Zhang and WL Mao and JR Greer, ACTA MATERIALIA, 118, 270-285 (2016). (DOI: 10.1016/j.actamat.2016.07.050) abstract

Theory of strengthening in fcc high entropy alloys, C Varvenne and A Luque and WA Curtin, ACTA MATERIALIA, 118, 164-176 (2016). (DOI: 10.1016/j.actamat.2016.07.040) abstract

Atomic-scale investigation of triple junction role on defects binding energetics and structural stability in a alpha-Fe, I Adlakha and KN Solanki, ACTA MATERIALIA, 118, 64-76 (2016). (DOI: 10.1016/j.actamat.2016.07.026) abstract

A computational insight into void-size effects on strength properties of nanoporous materials, S Brach and L Dormieux and D Kondo and G Vairo, MECHANICS OF MATERIALS, 101, 102-117 (2016). (DOI: 10.1016/j.mechmat.2016.07.012) abstract

Universal scaling laws for homogeneous dislocation nucleation during nano-indentation, A Garg and CE Maloney, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 95, 742-754 (2016). (DOI: 10.1016/j.jmps.2016.04.026) abstract

Theoretical and computational comparison of models for dislocation dissociation and stacking fault/core formation in fcc crystals, JR Mianroodi and A Hunter and IJ Beyerlein and B Svendsen, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 95, 719-741 (2016). (DOI: 10.1016/j.jmps.2016.04.029) abstract

Gauge Invariance of Thermal Transport Coefficients, L Ercole and A Marcolongo and P Umari and S Baroni, JOURNAL OF LOW TEMPERATURE PHYSICS, 185, 79-86 (2016). (DOI: 10.1007/s10909-016-1617-6) abstract

Energetics of point defect interacting with grain boundaries undergone plastic deformations, WS Yu and SP Shen, INTERNATIONAL JOURNAL OF PLASTICITY, 85, 93-109 (2016). (DOI: 10.1016/j.ijplas.2016.07.004) abstract

The alpha <-> gamma transformation of an Fe1-xCrx alloy: A molecular- dynamics approach, E Sak-Saracino and HM Urbassek, INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 27, 1650124 (2016). (DOI: 10.1142/S0129183116501242) abstract

Bond-based peridynamics: a quantitative study of Mode I crack opening, P Diehl and F Franzelin and D Pfluger and GC Ganzenmuller, INTERNATIONAL JOURNAL OF FRACTURE, 201, 157-170 (2016). (DOI: 10.1007/s10704-016-0119-5) abstract

A generalized crystal-cutting method for modeling arbitrarily oriented crystals in 3D periodic simulation cells with applications to crystal- crystal interfaces, MP Kroonblawd and N Mathew and S Jiang and TD Sewell, COMPUTER PHYSICS COMMUNICATIONS, 207, 232-242 (2016). (DOI: 10.1016/j.cpc.2016.07.007) abstract

Local density variation of gold nanoparticles in aquatic environments, F Hosseinzadeh and F Shirazian and R Shahsavari and AR Khoei, PHYSICA E -LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 84, 489-497 (2016). (DOI: 10.1016/j.physe.2016.07.011) abstract

Lattice mismatch induced curved configurations of hybrid boron nitride- carbon nanotubes, J Zhang, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 84, 372-377 (2016). (DOI: 10.1016/j.physe.2016.07.027) abstract

Effect of nanostructures on heat transfer coefficient of an evaporating meniscus, H Hu and Y Sun, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 101, 878-885 (2016). (DOI: 10.1016/j.ijheatmasstransfer.2016.05.092) abstract

The good, the bad and the user in soft matter simulations, J Wong- ekkabut and M Karttunen, BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 1858, 2529-2538 (2016). (DOI: 10.1016/j.bbamem.2016.02.004) abstract

Efficient preparation and analysis of membrane and membrane protein systems, M Javanainen and H Martinez-Seara, BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 1858, 2468-2482 (2016). (DOI: 10.1016/j.bbamem.2016.02.036) abstract

Rational design of liposomal drug delivery systems, a review: Combined experimental and computational studies of lipid membranes, liposomes and their PEGylation, A Bunker and A Magarkar and T Viitala, BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 1858, 2334-2352 (2016). (DOI: 10.1016/j.bbamem.2016.02.025) abstract

Influence of cross-linking density on the structure and properties of the interphase within supported ultrathin epoxy films, K Li and Y Li and QS Lian and J Cheng and JY Zhang, JOURNAL OF MATERIALS SCIENCE, 51, 9019-9030 (2016). (DOI: 10.1007/s10853-016-0155-6) abstract

Moire superlattices in strained graphene-gold hybrid nanostructures, A Palinkas and P Sule and M Szendro and G Molnar and C Hwang and LP Biro and Z Osvath, CARBON, 107, 792-799 (2016). (DOI: 10.1016/j.carbon.2016.06.081) abstract

Wear properties of graphene edges probed by atomic force microscopy based lateral manipulation, B Vasic and A Matkovic and R Gajic and I Stankovic, CARBON, 107, 723-732 (2016). (DOI: 10.1016/j.carbon.2016.06.073) abstract

Interfacial strengthening and self-healing effect in graphene-copper nanolayered composites under shear deformation, XY Liu and FC Wang and WQ Wang and HA Wu, CARBON, 107, 680-688 (2016). (DOI: 10.1016/j.carbon.2016.06.071) abstract

A feasibility study on the fracture strength measurement of polycrystalline graphene using nanoindentation with a cylindrical indenter, J Han and S Ryu and D Sohn, CARBON, 107, 310-318 (2016). (DOI: 10.1016/j.carbon.2016.06.004) abstract

The morphology and temperature dependent tensile properties of diamond nanothreads, HF Zhan and G Zhang and JM Bell and YT Gu, CARBON, 107, 304-309 (2016). (DOI: 10.1016/j.carbon.2016.06.006) abstract

An atomistic study of resistance offered by twist grain boundaries to incoming edge dislocation in FCC metals, S Chandra and MK Samal and VM Chavan and RJ Patel, MATERIALS LETTERS, 180, 11-14 (2016). (DOI: 10.1016/j.matlet.2016.05.074) abstract

The effect of temperature and topological defects on fracture strength of grain boundaries in single-layer polycrystalline boron-nitride nanosheet, R Abadi and RP Uma and M Izadifar and T Rabczuk, COMPUTATIONAL MATERIALS SCIENCE, 123, 277-286 (2016). (DOI: 10.1016/j.commatsci.2016.06.028) abstract

A comparative study on local atomic configurations characterized by cluster-type-index method and Voronoi polyhedron method, YD Wei and P Peng and ZZ Yan and LT Kong and ZA Tian and KJ Dong and RS Liu, COMPUTATIONAL MATERIALS SCIENCE, 123, 214-223 (2016). (DOI: 10.1016/j.commatsci.2016.06.030) abstract

Dominant mechanisms of the sintering of copper nano-powders depending on the crystal misalignment, Y Seong and Y Kim and R German and S Kim and SG Kim and SJ Kim and HJ Kim and SJ Park, COMPUTATIONAL MATERIALS SCIENCE, 123, 164-175 (2016). (DOI: 10.1016/j.commatsci.2016.06.016) abstract

Interatomic potential for the NiTi alloy and its application, GW Ren and H Sehitoglu, COMPUTATIONAL MATERIALS SCIENCE, 123, 19-25 (2016). (DOI: 10.1016/j.commatsci.2016.06.012) abstract

Crystal structural and diffusion property in titanium carbides: A molecular dynamics study, YA Lv and WM Gao, MODERN PHYSICS LETTERS B, 30, 1650334 (2016). (DOI: 10.1142/S0217984916503346) abstract

Effect of hourglass-shaped nanopore length on osmotic water transport, M Shahbabaei and D Kim, CHEMICAL PHYSICS, 477, 24-31 (2016). (DOI: 10.1016/j.chemphys.2016.08.005) abstract

Molecular dynamic simulation of edge dislocation-void interaction in pure Al and Al-Mg alloy, M Bahramyan and RT Mousavian and D Brabazon, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 674, 82-90 (2016). (DOI: 10.1016/j.msea.2016.07.121) abstract

A 3D-RISM-KH Molecular Theory of Solvation Study of the Effective Stacking Interactions of Kaolinite Nanoparticles in Aqueous Electrolyte Solution Containing Additives, S Hlushak and SR Stoyanov and A Kovalenko, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 21344-21357 (2016). (DOI: 10.1021/acs.jpcc.6b03786) abstract

Simulation of entangled polymer solutions, A Korolkovas and P Gutfreund and JL Barrat, JOURNAL OF CHEMICAL PHYSICS, 145, 124113 (2016). (DOI: 10.1063/1.4963400) abstract

Carbon membranes for efficient water-ethanol separation, S Gravelle and H Yoshida and L Joly and C Ybert and L Bocquet, JOURNAL OF CHEMICAL PHYSICS, 145, 124708 (2016). (DOI: 10.1063/1.4963098) abstract

Mechanical properties of hydrogenated electron-irradiated graphene, A Weerasinghe and AR Muniz and A Ramasubramaniam and D Maroudas, JOURNAL OF APPLIED PHYSICS, 120, 124301 (2016). (DOI: 10.1063/1.4962716) abstract

Hot Adatom Diffusion Following Oxygen Dissociation on Pd(100) and Pd(111): A First-Principles Study of the Equilibration Dynamics of Exothermic Surface Reactions, VJ Bukas and K Reuter, PHYSICAL REVIEW LETTERS, 117, 146101 (2016). (DOI: 10.1103/PhysRevLett.117.146101) abstract

Miktoarm star copolymers as interfacial connectors for stackable amphiphilic gels, A Beziau and A Singh and RNL de Menezes and HJ Ding and A Simakova and O Kuksenok and AC Balazs and T Kowalewski and K Matyjaszewski, POLYMER, 101, 406-414 (2016). (DOI: 10.1016/j.polymer.2016.08.070) abstract

Controlling the conductive network formation of polymer nanocomposites filled with nanorods through the electric field, YY Gao and DP Cao and YP Wu and J Liu and LQ Zhang, POLYMER, 101, 395-405 (2016). (DOI: 10.1016/j.polymer.2016.08.103) abstract

Influence of nanoparticle inclusion on the cavity size distribution and accessible volume in polystyrene - Silica nanocomposites, E Voyiatzis and F Muller-Plathe and MC Bohm, POLYMER, 101, 107-118 (2016). (DOI: 10.1016/j.polymer.2016.08.042) abstract

Parametrization of nanoparticles: development of full-particle nanodescriptors, K Tamm and L Sikk and J Burk and R Rallo and S Pokhrel and L Madler and JJ Scott-Fordsmand and P Burk and T Tamm, NANOSCALE, 8, 16243-16250 (2016). (DOI: 10.1039/c6nr04376c) abstract

Mechanical Response of DNA-Nanoparticle Crystals to Controlled Deformation, J Lequieu and A Cordoba and D Hinckley and JJ de Pablo, ACS CENTRAL SCIENCE, 2, 614-620 (2016). (DOI: 10.1021/acscentsci.6b00170) abstract

First-principles assessment of CO2 capture mechanisms in aqueous piperazine solution, HM Stowe and E Paek and GS Hwang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 25296-25307 (2016). (DOI: 10.1039/c6cp03584a) abstract

Tuning the structure and mechanical property of polymer nanocomposites by employing anisotropic nanoparticles as netpoints, ZJ Zheng and FZ Li and HJ Liu and JX Shen and J Liu and YP Wu and LQ Zhang and WC Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 25090-25099 (2016). (DOI: 10.1039/c6cp04460c) abstract

A new interlayer potential for hexagonal boron nitride, T Akiner and JK Mason and H Erturk, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 385401 (2016). (DOI: 10.1088/0953-8984/28/38/385401) abstract

Programmable Potentials: Approximate N-body potentials from coarse- level logic, GS Thakur and R Mohr and I Mezic, SCIENTIFIC REPORTS, 6, 33415 (2016). (DOI: 10.1038/srep33415) abstract

Tunable shear thickening in suspensions, NYC Lin and C Ness and ME Cates and J Sun and I Cohen, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 113, 10774-10778 (2016). (DOI: 10.1073/pnas.1608348113) abstract

Molecular Dynamics Simulations of the Effect of Elastocapillarity on Reinforcement of Soft Polymeric Materials by Liquid Inclusions, HY Liang and Z Cao and AV Dobrynin, MACROMOLECULES, 49, 7108-7115 (2016). (DOI: 10.1021/acs.macromol.6b01499) abstract

Filler Size Effects on Reinforcement in Elastomer-Based Nanocomposites: Experimental and Simulational Insights into Physical Mechanisms, T Davris and MRB Mermet-Guyennet and D Bonn and AV Lyulin, MACROMOLECULES, 49, 7077-7087 (2016). (DOI: 10.1021/acs.macromol.6b00844) abstract

Tailoring thermal conductivity of AlN films by periodically aligned surface nano-grooves, XL Zhang and XJ Gong and YG Zhou and M Hu, APPLIED PHYSICS LETTERS, 109, 133107 (2016). (DOI: 10.1063/1.4963822) abstract

Investigation and improvement of three-dimensional plasma crystal analysis, C Dietz and MH Thoma, PHYSICAL REVIEW E, 94, 033207 (2016). (DOI: 10.1103/PhysRevE.94.033207) abstract

Theoretical Analysis of Thermal Transport in Graphene Supported on Hexagonal Boron Nitride: The Importance of Strong Adhesion Due to pi- Bond Polarization, AJ Pak and GS Hwang, PHYSICAL REVIEW APPLIED, 6, 034015 (2016). (DOI: 10.1103/PhysRevApplied.6.034015) abstract

An analytical bond-order potential for the aluminum copper binary system, XW Zhou and DK Ward and ME Foster, JOURNAL OF ALLOYS AND COMPOUNDS, 680, 752-767 (2016). (DOI: 10.1016/j.jallcom.2016.04.055) abstract

Linking in domain-swapped protein dimers, M Baiesi and E Orlandini and A Trovato and F Seno, SCIENTIFIC REPORTS, 6, 33872 (2016). (DOI: 10.1038/srep33872) abstract

Simulating Ensemble-Averaged Surface-Enhanced Raman Scattering, DV Chulhai and X Chen and L Jensen, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 20833-20842 (2016). (DOI: 10.1021/acs.jpcc.6b02159) abstract

A Coarse-Grained Model of Stratum Corneum Lipids: Free Fatty Acids and Ceramide NS, TC Moore and CR Iacovella and R Hartkamp and AL Bunge and C McCabe, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 9944-9958 (2016). (DOI: 10.1021/acs.jpcb.6b08046) abstract

Liquid Exfoliated Natural Silk Nanofibrils: Applications in Optical and Electrical Devices, SJ Ling and CM Li and K Jin and DL Kaplan and MJ Buehler, ADVANCED MATERIALS, 28, 7783-+ (2016). (DOI: 10.1002/adma.201601783) abstract

Ballistic Fracturing of Carbon Nanotubes, S Ozden and LD Machado and C Tiwary and PAS Autreto and R Vajtai and EV Barrera and DS Galvao and PM Ajayan, ACS APPLIED MATERIALS & INTERFACES, 8, 24819-24825 (2016). (DOI: 10.1021/acsami.6b07547) abstract

Nanopore Creation in Graphene by Ion Beam Irradiation: Geometry, Quality, and Efficiency, ZT Bai and L Zhang and HY Li and L Liu, ACS APPLIED MATERIALS & INTERFACES, 8, 24803-24809 (2016). (DOI: 10.1021/acsami.6b06220) abstract

Thermoreversible Morphology and Conductivity of a Conjugated Polymer Network Embedded in Block Copolymer Self-Assemblies, Y Han and JMY Carrillo and Z Zhang and YC Li and KL Hong and BG Sumpter and M Ohl and MP Paranthaman and GS Smith and C Do, SMALL, 12, 4857-4864 (2016). (DOI: 10.1002/smll.201601342) abstract

Transport Phenomena of Water in Molecular Fluidic Channels, TQ Vo and B Kim, SCIENTIFIC REPORTS, 6, 33881 (2016). (DOI: 10.1038/srep33881) abstract

Plastic response and correlations in athermally sheared amorphous solids, F Puosi and J Rottler and JL Barrat, PHYSICAL REVIEW E, 94, 032604 (2016). (DOI: 10.1103/PhysRevE.94.032604) abstract

Transition from stress-driven to thermally activated stress relaxation in metallic glasses, JC Qiao and YJ Wang and LZ Zhao and LH Dai and D Crespo and JM Pelletier and LM Keer and Y Yao, PHYSICAL REVIEW B, 94, 104203 (2016). (DOI: 10.1103/PhysRevB.94.104203) abstract

Communication: Inverse design for self-assembly via on-the-fly optimization, BA Lindquist and RB Jadrich and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 145, 111101 (2016). (DOI: 10.1063/1.4962754) abstract

Tunable negative Poisson's ratio in hydrogenated graphene, JW Jiang and TC Chang and XM Guo, NANOSCALE, 8, 15948-15953 (2016). (DOI: 10.1039/c6nr04976a) abstract

3D nanostructured inkjet printed graphene via UV-pulsed laser irradiation enables paper-based electronics and electrochemical devices, SR Das and Q Nian and AA Cargill and JA Hondred and SW Ding and M Saei and GJ Cheng and JC Claussen, NANOSCALE, 8, 15870-15879 (2016). (DOI: 10.1039/c6nr04310k) abstract

Synthesis of ultralow density 3D graphene-CNT foams using a two-step method, S Vinod and CS Tiwary and LD Machado and S Ozden and R Vajtai and DS Galvao and PM Ajayan, NANOSCALE, 8, 15857-15863 (2016). (DOI: 10.1039/c6nr04252j) abstract

Polymer glass transition occurs at the marginal rigidity point with connectivity z(star)=4, A Lappala and A Zaccone and EM Terentjev, SOFT MATTER, 12, 7330-7337 (2016). (DOI: 10.1039/c6sm01568a) abstract

Sulfated levan from Halomonas smyrnensis as a bioactive, heparin- mimetic glycan for cardiac tissue engineering applications, M Erginer and A Akcay and B Coskunkan and T Morova and D Rende and S Bucak and N Baysal and R Ozisik and MS Eroglu and M Agirbasli and ET Oner, CARBOHYDRATE POLYMERS, 149, 289-296 (2016). (DOI: 10.1016/j.carbpol.2016.04.092) abstract

Evidence for Bulk Ripplocations in Layered Solids, J Gruber and AC Lang and J Griggs and ML Taheri and GJ Tucker and MW Barsoum, SCIENTIFIC REPORTS, 6, 33451 (2016). (DOI: 10.1038/srep33451) abstract

Multilayer graphene nanostructure separate CO2/CH4 mixture: Combining molecular simulations with ideal adsorbed solution theory, HY Cheng and GP Lei, CHEMICAL PHYSICS LETTERS, 661, 31-35 (2016). (DOI: 10.1016/j.cplett.2016.08.061) abstract

Effects of Polymer Conjugation on Hybridization Thermodynamics of Oligonucleic Acids, AF Ghobadi and A Jayaraman, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 9788-9799 (2016). (DOI: 10.1021/acs.jpcb.6b06970) abstract

Addition of P3HT-grafted Silica nanoparticles improves bulkheterojunction morphology in P3HT-PCBM blends, M Garg and V Padmanabhan, SCIENTIFIC REPORTS, 6, 33219 (2016). (DOI: 10.1038/srep33219) abstract

Phonon transport in silicon nanowires: The reduced group velocity and surface-roughness scattering, LY Zhu and BW Li and W Li, PHYSICAL REVIEW B, 94, 115420 (2016). (DOI: 10.1103/PhysRevB.94.115420) abstract

Extreme creep resistance in a microstructurally stable nanocrystalline alloy, KA Darling and M Rajagopalan and M Komarasamy and MA Bhatia and BC Hornbuckle and RS Mishra and KN Solanki, NATURE, 537, 378-+ (2016). (DOI: 10.1038/nature19313) abstract

Selective Adsorption Behavior of Polymer at the Polymer-Nanoparticle Interface, LL He and Z Dong and LX Zhang, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 54, 1829-1837 (2016). (DOI: 10.1002/polb.24085) abstract

Molecular dynamics simulation of thermodynamic and structural properties of silicate glass: Effect of the alkali oxide modifiers, H Jabraoui and EM Achhal and A Hasnaoui and JL Garden and Y Vaills and S Ouaskit, JOURNAL OF NON-CRYSTALLINE SOLIDS, 448, 16-26 (2016). (DOI: 10.1016/j.jnoncrysol.2016.06.030) abstract

Mechanistic coupling of dislocation and shear transformation zone plasticity in crystalline-amorphous nanolaminates, B Cheng and JR Trelewicz, ACTA MATERIALIA, 117, 293-305 (2016). (DOI: 10.1016/j.actamat.2016.07.011) abstract

Interface mediated mechanisms of plastic strain recovery in a AgCu alloy, BP Eftink and A Li and I Szlufarska and IM Robertson, ACTA MATERIALIA, 117, 111-121 (2016). (DOI: 10.1016/j.actamat.2016.07.010) abstract

Molecular dynamics study of interfacial mechanical behavior between asphalt binder and mineral aggregate, GJ Xu and H Wang, CONSTRUCTION AND BUILDING MATERIALS, 121, 246-254 (2016). (DOI: 10.1016/j.conbuildmat.2016.05.167) abstract

External surface structure of organoclays analyzed by transmission electron microscopy and X-ray photoelectron spectroscopy in combination with molecular dynamics simulations, B Schampera and D Tunega and R Solc and SK Woche and R Mikutta and R Wirth and S Dultz and G Guggenberger, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 478, 188-200 (2016). (DOI: 10.1016/j.jcis.2016.06.008) abstract

Efficient implementation of the many-body Reactive Bond Order (REBO) potential on GPU, P Tredak and WR Rudnicki and JA Majewski, JOURNAL OF COMPUTATIONAL PHYSICS, 321, 556-570 (2016). (DOI: 10.1016/j.jcp.2016.05.061) abstract

A new nonlinear model for analyzing the behaviour of carbon nanotube- based resonators, H Farokhi and MP Paidoussis and AK Misra, JOURNAL OF SOUND AND VIBRATION, 378, 56-75 (2016). (DOI: 10.1016/j.jsv.2016.05.008) abstract

Novel molecular simulation process design of adsorption in realistic shale kerogen spherical pores, B Zhou and RN Xu and PX Jiang, FUEL, 180, 718-726 (2016). (DOI: 10.1016/j.fuel.2016.04.096) abstract

An approach for the prediction of interfacial delamination of an a-Si3N4/Si bilayer system, P Lin and CM Chai and M Xue and H Xu and K Zhou, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 49, 365301 (2016). (DOI: 10.1088/0022-3727/49/36/365301) abstract

Kinetics of fragmentation and dissociation of two-strand protein filaments: Coarse-grained simulations and experiments, A Zaccone and I Terentjev and TW Herling and TPJ Knowles and A Aleksandrova and EM Terentjev, JOURNAL OF CHEMICAL PHYSICS, 145, 105101 (2016). (DOI: 10.1063/1.4962366) abstract

Thermodynamic scaling of glassy dynamics and dynamic heterogeneities in metallic glass-forming liquid, YC Hu and BS Shang and PF Guan and Y Yang and HY Bai and WH Wang, JOURNAL OF CHEMICAL PHYSICS, 145, 104503 (2016). (DOI: 10.1063/1.4962324) abstract

A pressure-transferable coarse-grained potential for modeling the shock Hugoniot of polyethylene, V Agrawal and P Peralta and YY Li and J Oswald, JOURNAL OF CHEMICAL PHYSICS, 145, 104903 (2016). (DOI: 10.1063/1.4962255) abstract

Nanoscale Transformations in Metastable, Amorphous, Silicon-Rich Silica, A Mehonic and M Buckwell and L Montesi and MS Munde and D Gao and S Hudziak and RJ Chater and S Fearn and D McPhail and M Bosman and AL Shluger and AJ Kenyon, ADVANCED MATERIALS, 28, 7486-7493 (2016). (DOI: 10.1002/adma.201601208) abstract

Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni0.5Co0.5, Ni0.5Fe0.5, Ni0.8Fe0.2 and Ni0.8Cr0.2, SJ Zhao and GM Stocks and YW Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 24043-24056 (2016). (DOI: 10.1039/c6cp05161h) abstract

Passage of TBP-uranyl complexes from aqueous-organic interface to the organic phase: insights from molecular dynamics simulation, P Sahu and SM Ali and KT Shenoy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 23769-23784 (2016). (DOI: 10.1039/c6cp02194h) abstract

Mechanical response of all-MoS2 single-layer heterostructures: a ReaxFF investigation, B Mortazavi and A Ostadhossein and T Rabczuk and ACT van Duin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 23695-23701 (2016). (DOI: 10.1039/c6cp03612k) abstract

Wetting dynamics of a water nanodrop on graphene, JE Andrews and S Sinha and PW Chung and S Das, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 23482-23493 (2016). (DOI: 10.1039/c6cp01936f) abstract

Failure mechanism of monolayer graphene under hypervelocity impact of spherical projectile, K Xia and HF Zhan and DA Hu and YT Gu, SCIENTIFIC REPORTS, 6, 33139 (2016). (DOI: 10.1038/srep33139) abstract

Multiscale approach to equilibrating model polymer melts, C Svaneborg and HA Karimi-Varzaneh and N Hojdis and F Fleck and R Everaers, PHYSICAL REVIEW E, 94, 032502 (2016). (DOI: 10.1103/PhysRevE.94.032502) abstract

Tuning the Sawtooth Tensile Response and Toughness of Multiblock Copolymer Diamond Networks, C Nowak and FA Escobedo, MACROMOLECULES, 49, 6711-6721 (2016). (DOI: 10.1021/acs.macromol.6b00733) abstract

Influence of the Nb growth surface on the allotropic Ti phase transformation in Nb/Ti/Nb nanolaminates, L Wan and XX Yu and G Thompson, APPLIED PHYSICS LETTERS, 109, 111602 (2016). (DOI: 10.1063/1.4962828) abstract

Triggering piezoelectricity directly by heat to produce alternating electric voltage, YY Liu and BL Li and WX Zhou and KQ Chen, APPLIED PHYSICS LETTERS, 109, 113107 (2016). (DOI: 10.1063/1.4962904) abstract

Water imbibition into nonpolar nanotubes with extended topological defects, F Ramazani and F Ebrahimi, CHEMICAL PHYSICS, 476, 23-28 (2016). (DOI: 10.1016/j.chemphys.2016.07.015) abstract

Molecular dynamics study on microstructures of diblock copolymer melts with soft potential and potential recovery, JH Ryu and HS Wee and WB Lee, PHYSICAL REVIEW E, 94, 032501 (2016). (DOI: 10.1103/PhysRevE.94.032501) abstract

On the effect of vacancy defect on the mechanical properties of gallium nitride nanosheets, S Rouhi, INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 30, 1650151 (2016). (DOI: 10.1142/S0217979216501514) abstract

Anharmonic and Quantum Fluctuations in Molecular Crystals: A First- Principles Study of the Stability of Paracetamol, M Rossi and P Gasparotto and M Ceriotti, PHYSICAL REVIEW LETTERS, 117, 115702 (2016). (DOI: 10.1103/PhysRevLett.117.115702) abstract

Terasonic Excitations in 2D Gold Nanoparticle Arrays in a Water Matrix as Revealed by Atomistic Simulations, D Bolmatov and M Zhernenkov and D Zav'yalov and YQ Cai and A Cunsolo, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 19896-19903 (2016). (DOI: 10.1021/acs.jpcc.6b08250) abstract

Facilitated Diffusion of Methane in Pores with a Higher Aromaticity, YL Hu and Q Zhang and MR Li and XL Pan and B Fang and W Zhuang and XW Han and XH Bao, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 19885-19889 (2016). (DOI: 10.1021/acs.jpcc.6b07500) abstract

Coarse-Grained Molecular Dynamics Study of the Curing and Properties of Highly Cross-Linked Epoxy Polymers, A Aramoon and TD Breitzman and C Woodward and JA El-Awady, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 9495-9505 (2016). (DOI: 10.1021/acs.jpcb.6b03809) abstract

Ultrathin Molecular-Layer-by-Layer Polyamide Membranes: Insights from Atomistic Molecular Simulations, TP Liyana-Arachchi and JF Sturnfield and CM Colina, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 9484-9494 (2016). (DOI: 10.1021/acs.jpcb.6b02801) abstract

Thermal stability of interface voids in Cu grain boundaries with molecular dynamic simulations, A Xydou and S Parviainen and M Aicheler and F Djurabekova, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 49, 355303 (2016). (DOI: 10.1088/0022-3727/49/35/355303) abstract

Free-end adaptive nudged elastic band method for locating transition states in minimum energy path calculation, JY Zhang and HW Zhang and HF Ye and YG Zheng, JOURNAL OF CHEMICAL PHYSICS, 145, 094104 (2016). (DOI: 10.1063/1.4962019) abstract

Photostability Can Be Significantly Modulated by Molecular Packing in Glasses, Y Qiu and LW Antony and JJ de Pablo and MD Ediger, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 11282-11289 (2016). (DOI: 10.1021/jacs.6b06372) abstract

Tailoring the properties of acetate-based ionic liquids using the tricyanomethanide anion, LF Lepre and J Szala-Bilnik and AAH Padua and M Traikia and RA Ando and MFC Gomes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 23285-23295 (2016). (DOI: 10.1039/c6cp04651g) abstract

Thermophysical properties of imidazolium tricyanomethanide ionic liquids: experiments and molecular simulation, LF Zubeir and MAA Rocha and N Vergadou and WMA Weggemans and LD Peristeras and PS Schulz and IG Economou and MC Kroon, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 23121-23138 (2016). (DOI: 10.1039/c6cp01943a) abstract

An experimental and theoretical study of the aggregate structure of calix6arenes in Langmuir films at the water/air interface, LS de Lara and EC Wrobel and M Lazzarotto and SR de Lazaro and A Camilo and K Wohnrath, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 22906-22913 (2016). (DOI: 10.1039/c6cp04565k) abstract

The role of surfaces, chemical interfaces, and disorder on plutonium incorporation in pyrochlores, R Perriot and PP Dholabhai and BP Uberuaga, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 22852-22863 (2016). (DOI: 10.1039/c6cp03543d) abstract

Cold welding of gold nanoparticles on mica substrate: Self-adjustment and enhanced diffusion, SH Cha and Y Park and JW Han and K Kim and HS Kim and HL Jang and S Cho, SCIENTIFIC REPORTS, 6, 32951 (2016). (DOI: 10.1038/srep32951) abstract

Molecular dynamics simulation of effects of temperature and chirality on the mechanical properties of single-layer molybdenum disulfide, ML Li and YL Wan and JY Hu and WD Wang, ACTA PHYSICA SINICA, 65, 176201 (2016). (DOI: 10.7498/aps.65.176201) abstract

Non-localized deformation in Cu-Zr multi-layer amorphous films under tension, C Zhong and H Zhang and QP Cao and XD Wang and DX Zhang and JW Hu and PK Liaw and JZ Jiang, JOURNAL OF ALLOYS AND COMPOUNDS, 678, 410-420 (2016). (DOI: 10.1016/j.jallcom.2016.03.305) abstract

Hierarchical multiscale modeling of Polyvinyl Alcohol/Montmorillonite nanocomposites, WB Lawrimore and B Paliwal and MQ Chandler and KL Johnson and MF Horstemeyer, POLYMER, 99, 386-398 (2016). (DOI: 10.1016/j.polymer.2016.07.026) abstract

Molecular dynamics simulation study of a fracture of filler-filled polymer nanocomposites, K Hagita and H Morita and H Takano, POLYMER, 99, 368-375 (2016). (DOI: 10.1016/j.polymer.2016.07.030) abstract

Pore size tuning of poly(styrene-co-vinylbenzyl chloride-co- divinylbenzene) hypercrosslinked polymers: Insights from molecular simulations, G Kupgan and TP Liyana-Arachchi and CM Colina, POLYMER, 99, 173-184 (2016). (DOI: 10.1016/j.polymer.2016.07.002) abstract

Probing C-84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics, MS Ho and CP Huang and JH Tsai and CF Chou and WJ Lee, JOVE-JOURNAL OF VISUALIZED EXPERIMENTS, e54235 (2016). (DOI: 10.3791/54235) abstract

Probing local structure in glass by the application of shear, NB Weingartner and Z Nussinov, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 094001 (2016). (DOI: 10.1088/1742-5468/2016/09/094001) abstract

Potential tuning in the S-W system. (i) Bringing T-c,T- 2 to ambient pressure, and (ii) colliding T-c,T- 2 with the liquid-vapor spinodal, CA Angell and V Kapko, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 094004 (2016). (DOI: 10.1088/1742-5468/2016/09/094004) abstract

A Study of Hierarchical Biological Composite Structures Via a Coarse- Grained Molecular Dynamics Simulation Approach, L Gao and GH Nie and T Zhang, INTERNATIONAL JOURNAL OF APPLIED MECHANICS, 8, 1650084 (2016). (DOI: 10.1142/S1758825116500848) abstract

Diffusion of CO2/CH4 confined in narrow carbon nanotube bundles, W Cao and GM Tow and LH Lu and LL Huang and XH Lu, MOLECULAR PHYSICS, 114, 2530-2540 (2016). (DOI: 10.1080/00268976.2016.1177665) abstract

Cavity correlation and bridge functions at high density and near the critical point: a test of second-order Percus-Yevick theory, AR Saeger and JK Johnson and WG Chapman and D Henderson, MOLECULAR PHYSICS, 114, 2516-2522 (2016). (DOI: 10.1080/00268976.2016.1177662) abstract

Effect of Strain Field on Threshold Displacement Energy of Tungsten Studied by Molecular Dynamics Simulation, D Wang and N Gao and W Setyawan and RJ Kurtz and ZG Wang and X Gao and WH He and LL Pang, CHINESE PHYSICS LETTERS, 33, 096102 (2016). (DOI: 10.1088/0256-307X/33/9/096102) abstract

Revised Atomistic Models of the Crystal Structure of C-S-H with high C/S Ratio, G Kovacevic and L Nicoleau and A Nonat and V Veryazov, ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 230, 1411-1424 (2016). (DOI: 10.1515/zpch-2015-0718) abstract

A molecular dynamics investigation into the size-dependent buckling behavior of a novel three-dimensional metallic carbon nanostructure (T6), R Ansari and S Ajori and R Hassani, SUPERLATTICES AND MICROSTRUCTURES, 97, 125-131 (2016). (DOI: 10.1016/j.spmi.2016.06.012) abstract

Tailoring the Static and Dynamic Mechanical Properties of Tri-Block Copolymers through Molecular Dynamics Simulation, ZJ Zheng and HJ Liu and JX Shen and J Liu and YP Wu and LQ Zhang, POLYMERS, 8, 335 (2016). (DOI: 10.3390/polym8090335) abstract

Intercalated water layers promote thermal dissipation at bio-nano interfaces, YL Wang and Z Qin and MJ Buehler and ZP Xu, NATURE COMMUNICATIONS, 7, 12854 (2016). (DOI: 10.1038/ncomms12854) abstract

Anisotropic compressive response of Stone-Thrower-Wales defects in graphene: A molecular dynamics study, G Rajasekaran and A Parashar, MATERIALS RESEARCH EXPRESS, 3, 095015 (2016). (DOI: 10.1088/2053-1591/3/9/095015) abstract

Radius of Gyration, Mean Span, and Geometric Shrinking Factors of Bridged Polycyclic Ring Polymers, LJ Zhu and XY Wang and JF Li and YW Wang, MACROMOLECULAR THEORY AND SIMULATIONS, 25, 482-496 (2016). (DOI: 10.1002/mats.201600033) abstract

Geometric aspects of shear jamming induced by deformation of frictionless sphere packings, HA Vinutha and S Sastry, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 094002 (2016). (DOI: 10.1088/1742-5468/2016/09/094002) abstract

Open source molecular modeling, S Pirhadi and J Sunseri and DR Koes, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 69, 127-143 (2016). (DOI: 10.1016/j.jmgm.2016.07.008) abstract

Strengthening mechanism of super-hard nanoscale Cu/Al multilayers with negative enthalpy of mixing, Q Zhou and S Li and P Huang and KW Xu and F Wang and TJ Lu, APL MATERIALS, 4, 096102 (2016). (DOI: 10.1063/1.4962146) abstract

Thermodynamics, self-diffusion, and structure of liquid NaAlSi3O8 to 30 GPa by classical molecular dynamics simulations, RT Neilson and FJ Spera and MS Ghiorso, AMERICAN MINERALOGIST, 101, 2029-2040 (2016). (DOI: 10.2138/am-2016-5486) abstract

Microscopic mechanisms of diffusion of higher alkanes, ND Kondratyuk and GE Norman and VV Stegailov, POLYMER SCIENCE SERIES A, 58, 825-836 (2016). (DOI: 10.1134/S0965545X16050072) abstract

Temperature gradient-induced fluid pumping inside a single-wall carbon nanotube: A non-equilibrium molecular dynamics study, F Faraji and A Rajabpour, PHYSICS OF FLUIDS, 28, 092004 (2016). (DOI: 10.1063/1.4962308) abstract

Helix-like structure formation of a semi-flexible chain confined in a cylinder channel, XH Wen and TY Sun and WB Zhang and CH Lam and LX Zhang and HP Zang, CHINESE PHYSICS B, 25, 093601 (2016). (DOI: 10.1088/1674-1056/25/9/093601) abstract

Defect silicene and graphene as applied to the anode of lithium-ion batteries: Numerical experiment, AE Galashev and OR Rakhmanova and YP Zaikov, PHYSICS OF THE SOLID STATE, 58, 1850-1857 (2016). (DOI: 10.1134/S1063783416090146) abstract

Distinctive in-Plane Cleavage Behaviors of Two-Dimensional Layered Materials, Y Guo and CR Liu and QF Yin and CR Wei and SH Lin and TB Hoffman and YD Zhao and JH Edgar and Q Chen and SP Lau and JF Dai and HM Yao and HSP Wong and Y Chai, ACS NANO, 10, 8980-8988 (2016). (DOI: 10.1021/acsnano.6b05063) abstract

Confined, Oriented, and Electrically Anisotropic Graphene Wrinkles on Bacteria, SK Deng and EL Gao and YL Wang and S Sen and ST Sreenivasan and S Behura and P Kral and ZP Xu and V Berry, ACS NANO, 10, 8403-8412 (2016). (DOI: 10.1021/acsnano.6b03214) abstract

Heterogeneous dynamics during yielding of glasses: Effect of aging, GP Shrivastav and P Chaudhuri and J Horbach, JOURNAL OF RHEOLOGY, 60, 835-847 (2016). (DOI: 10.1122/1.4959967) abstract

Nanoindentation study of cementite size and temperature effects in nanocomposite pearlite: A molecular dynamics simulation, H Ghaffarian and AK Taheri and S Ryu and K Kang, CURRENT APPLIED PHYSICS, 16, 1015-1025 (2016). (DOI: 10.1016/j.cap.2016.05.024) abstract

Molecular Dynamics Simulations of Hydration Effects on Solvation, Diffusivity, and Permeability in Chitosan/Chitin Films, MT McDonnell and DA Greeley and KM Kit and DJ Keffer, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 8997-9010 (2016). (DOI: 10.1021/acs.jpcb.6b05999) abstract

First-principles simulation of oxygen vacancy migration in HfOx, CeOx, and at their interfaces for applications in resistive random-access memories, AA Bhatti and CC Hsieh and A Roy and LF Register and SK Banerjee, JOURNAL OF COMPUTATIONAL ELECTRONICS, 15, 741-748 (2016). (DOI: 10.1007/s10825-016-0847-9) abstract

Molecular dynamics simulation of seawater reverse osmosis desalination using carbon nanotube membranes, YM Kim and H Ebro and JH Kim, DESALINATION AND WATER TREATMENT, 57, 20169-20176 (2016). (DOI: 10.1080/19443994.2015.1112982) abstract

Effects of physical boundary conditions on the transverse vibration of single-layer graphene sheets, S Sadeghzadeh and MM Khatibi, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 122 (2016). (DOI: 10.1007/s00339-016-0337-8) abstract

Intercomparison of 3D pore-scale flow and solute transport simulation methods, XF Yang and Y Mehmani and WA Perkins and A Pasquali and M Schonherr and K Kim and M Perego and ML Parks and N Trask and MT Balhoff and MC Richmond and M Geier and M Krafczyk and LS Luo and AM Tartakovsky and TD Scheibe, ADVANCES IN WATER RESOURCES, 95, 176-189 (2016). (DOI: 10.1016/j.advwatres.2015.09.015) abstract

Nonequilibrium Molecular Dynamics Investigation of the Reduction in Friction and Wear by Carbon Nanoparticles Between Iron Surfaces, JP Ewen and C Gattinoni and FM Thakkar and N Morgan and HA Spikes and D Dini, TRIBOLOGY LETTERS, 63, 38 (2016). (DOI: 10.1007/s11249-016-0722-7) abstract

Elastic and thermal expansion asymmetry in dense molecular materials, JA Burg and RH Dauskardt, NATURE MATERIALS, 15, 974-980 (2016). (DOI: 10.1038/NMAT4674) abstract

Time-, stress-, and temperature-dependent deformation in nanostructured copper: Creep tests and simulations, XS Yang and YJ Wang and HR Zhai and GY Wang and YJ Su and LH Dai and S Ogata and TY Zhang, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 94, 191-206 (2016). (DOI: 10.1016/j.jmps.2016.04.021) abstract

Solvation of C-60 Fullerene and C60F48 Fluorinated Fullerene in Molecular and Ionic Liquids, J Szala-Bilnik and MFC Gomes and AAH Padua, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 19396-19408 (2016). (DOI: 10.1021/acs.jpcc.6b05140) abstract

Study on the anisotropic response of condensed-phase RDX under repeated stress wave loading via ReaxFF molecular dynamics simulation, N Wang and JH Peng and AM Pang and JJ Hu and TS He, JOURNAL OF MOLECULAR MODELING, 22, 229 (2016). (DOI: 10.1007/s00894-016-3093-y) abstract

Effect of electric charging on the velocity of water flow in CNT, HR Abbasi and SMH Karimian, JOURNAL OF MOLECULAR MODELING, 22, 198 (2016). (DOI: 10.1007/s00894-016-3071-4) abstract

Application of peridynamic stress intensity factors to dynamic fracture initiation and propagation, R Panchadhara and PA Gordon, INTERNATIONAL JOURNAL OF FRACTURE, 201, 81-96 (2016). (DOI: 10.1007/s10704-016-0124-8) abstract

Exploring the micro-mechanics of triaxial instability in granular materials, JCL Perez and CY Kwok and C O'Sullivan and X Huang and KJ Hanley, GEOTECHNIQUE, 66, 725-740 (2016). (DOI: 10.1680/jgeot.15.P.206) abstract

Atomistic investigation of the influence of hydrogen on dislocation nucleation during nanoindentation in Ni and Pd, X Zhou and B Ouyang and WA Curtin and J Song, ACTA MATERIALIA, 116, 364-369 (2016). (DOI: 10.1016/j.actamat.2016.06.061) abstract

The effect of alloying nickel with iron on the supersonic ballistic stage of high energy displacement cascades, LK Beland and YN Osetsky and RE Stoller, ACTA MATERIALIA, 116, 136-142 (2016). (DOI: 10.1016/j.actamat.2016.06.031) abstract

CO2 Cluster Ion Beam, an Alternative Projectile for Secondary Ion Mass Spectrometry, H Tian and D Maciazek and Z Postawa and BJ Garrison and N Winograd, JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 27, 1476-1482 (2016). (DOI: 10.1007/s13361-016-1423-z) abstract

Molecular dynamics simulations of amorphous silica surface properties with truncated Coulomb interactions, W Goncalves and J Morthomas and P Chantrenne and M Perez and G Foray and CL Martin, JOURNAL OF NON- CRYSTALLINE SOLIDS, 447, 1-8 (2016). (DOI: 10.1016/j.jnoncrysol.2016.05.024) abstract

Discrete element method study of fuel relocation and dispersal during loss-of-coolant accidents, K Govers and M Verwerft, JOURNAL OF NUCLEAR MATERIALS, 478, 322-332 (2016). (DOI: 10.1016/j.jnucmat.2016.05.031) abstract

Atomistic simulations of the formation of < c >-component dislocation loops in alpha-zirconium, C Dai and L Balogh and ZW Yao and MR Daymond, JOURNAL OF NUCLEAR MATERIALS, 478, 125-134 (2016). (DOI: 10.1016/j.jnucmat.2016.06.002) abstract

Investigation of concentration-dependence of thermodynamic properties of lanthanum, yttrium, scandium and terbium in eutectic LiCl-KCl molten salt, YF Wang and WT Zhou and JS Zhang, JOURNAL OF NUCLEAR MATERIALS, 478, 61-73 (2016). (DOI: 10.1016/j.jnucmat.2016.05.043) abstract

An integral equation and simulation study of hydrogen inclusions in a molecular crystal of short-capped nanotubes, E Lomba and C Bores and R Notario and V Sanchez-Gil, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 344006 (2016). (DOI: 10.1088/0953-8984/28/34/344006) abstract

Quantitative assessment of molecular dynamics-grown amorphous silicon and germanium films on silicon (111), P Kashammer and NI Borgardt and M Seibt and T Sinno, SURFACE SCIENCE, 651, 100-104 (2016). (DOI: 10.1016/j.susc.2016.04.002) abstract

Study of grain-level deformation and residual stresses in Ti-7Al under combined bending and tension using high energy diffraction microscopy (HEDM), K Chatterjee and A Venkataraman and T Garbaciak and J Rotella and MD Sangid and AJ Beaudoin and P Kenesei and JS Park and AL Pilchak, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 94-95, 35-49 (2016). (DOI: 10.1016/j.ijsolstr.2016.05.010) abstract

Structure and transport properties of the liquid Al80Cu20 alloy - A molecular dynamics study, ME Trybula, COMPUTATIONAL MATERIALS SCIENCE, 122, 341-352 (2016). (DOI: 10.1016/j.commatsci.2016.05.029) abstract

Formation of 1 1 (2)over-bar 1 twins from I-1-type stacking faults in Mg: A molecular dynamics study, K Matsubara and H Kimizuka and S Ogata, COMPUTATIONAL MATERIALS SCIENCE, 122, 314-321 (2016). (DOI: 10.1016/j.commatsci.2016.05.033) abstract

Mechanical properties of CdZnTe nanowires under uniaxial stretching and compression: A molecular dynamics simulation study, M Kurban and S Erkoc, COMPUTATIONAL MATERIALS SCIENCE, 122, 295-300 (2016). (DOI: 10.1016/j.commatsci.2016.05.041) abstract

Investigating thermal conductivities of functionalized graphene and graphene/epoxy nanocomposites, TY Wang and JL Tsai, COMPUTATIONAL MATERIALS SCIENCE, 122, 272-280 (2016). (DOI: 10.1016/j.commatsci.2016.05.039) abstract

Influence of external load on the frictional characteristics of rotary model using a molecular dynamics approach, WJ Shi and XH Luo and ZT Zhang and YS Liu and WL Lu, COMPUTATIONAL MATERIALS SCIENCE, 122, 201-209 (2016). (DOI: 10.1016/j.commatsci.2016.05.031) abstract

MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems, K Mathew and AK Singh and JJ Gabriel and K Choudhary and SB Sinnott and AV Davydov and F Tavazza and RG Hennig, COMPUTATIONAL MATERIALS SCIENCE, 122, 183-190 (2016). (DOI: 10.1016/j.commatsci.2016.05.020) abstract

Atomistic studies of hydrogen effects on grain boundary structure and deformation response in FCC Ni, B Kuhr and D Farkas and IM Robertson, COMPUTATIONAL MATERIALS SCIENCE, 122, 92-101 (2016). (DOI: 10.1016/j.commatsci.2016.05.014) abstract

MD simulation on nano-scale heat transfer mechanism of sub-cooled boiling on nano-structured surface, WR Wang and SH Huang and XS Luo, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 100, 276-286 (2016). (DOI: 10.1016/j.ijheatmasstransfer.2016.04.018) abstract

UO2 bicrystal phonon grain-boundary resistance by molecular dynamics and predictive models, WK Kim and JH Shim and M Kaviany, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 100, 243-249 (2016). (DOI: 10.1016/j.ijheatmasstransfer.2016.04.071) abstract

Solvent effects in the thermal decomposition reaction of ammonium carbamate: A computational molecular dynamics study of the relative solubilities of CO2 and NH3 in water, ethylene glycol, and their mixtures, EK Iskrenova and SS Patnaik, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 100, 224-230 (2016). (DOI: 10.1016/j.ijheatmasstransfer.2016.04.050) abstract

Self-densified microstructure and enhanced properties of carbon nanotube fiber by infiltrating polymer, X Liu and QS Yang and XQ He and KM Liew, CARBON, 106, 188-194 (2016). (DOI: 10.1016/j.carbon.2016.05.033) abstract

Thermal conductivity and mechanical properties of nitrogenated holey graphene, B Mortazavi and O Rahaman and T Rabczuk and LFC Pereira, CARBON, 106, 1-8 (2016). (DOI: 10.1016/j.carbon.2016.05.009) abstract

Molecular dynamics simulation of a Gold nanodroplet in contact with graphene, J Davoodi and M Safaralizade and M Yarifard, MATERIALS LETTERS, 178, 205-207 (2016). (DOI: 10.1016/j.matlet.2016.05.013) abstract

Size- and temperature-dependent Young's modulus and size-dependent thermal expansion coefficient of thin films, XY Zhou and BL Huang and TY Zhang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 21508-21517 (2016). (DOI: 10.1039/c6cp03294j) abstract

In Situ and Ex Situ TEM Study of Lithiation Behaviours of Porous Silicon Nanostructures, CF Shen and MY Ge and LL Luo and X Fang and YH Liu and AY Zhang and JP Rong and CM Wang and CW Zhou, SCIENTIFIC REPORTS, 6, 31334 (2016). (DOI: 10.1038/srep31334) abstract

Edge effects in vertically-oriented graphene based electric double- layer capacitors, HC Yang and JY Yang and Z Bo and S Zhang and JH Yan and KF Cen, JOURNAL OF POWER SOURCES, 324, 309-316 (2016). (DOI: 10.1016/j.jpowsour.2016.05.072) abstract

Knockout driven reactions in complex molecules and their clusters, M Gatchell and H Zettergren, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 49, 162001 (2016). (DOI: 10.1088/0953-4075/49/16/162001) abstract

Molecular simulation of CO chemisorption on Co(0001) in presence of supercritical fluid solvent: A potential of mean force study, A Asiaee and KM Benjamin, JOURNAL OF CHEMICAL PHYSICS, 145, 084506 (2016). (DOI: 10.1063/1.4953171) abstract

Size-dependent concentrations of thermal vacancies in solid films, PP Gao and Q Wu and X Li and HX Ma and H Zhang and AA Volinsky and LJ Qiao and YJ Su, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 22661-22667 (2016). (DOI: 10.1039/c6cp03419e) abstract

Rotation measurements of a thermally driven rotary nanomotor with a spring wing, K Cai and JZ Yu and LN Liu and J Shi and QH Qin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 22478-22486 (2016). (DOI: 10.1039/c6cp04359c) abstract

A molecular mechanical model for N-heterocyclic carbenes, S Gehrke and O Holloczki, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 22070-22080 (2016). (DOI: 10.1039/c6cp02624a) abstract

AB-stacked square-like bilayer ice in graphene nanocapillaries, YB Zhu and FC Wang and J Bai and XC Zeng and HA Wu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 22039-22046 (2016). (DOI: 10.1039/c6cp03061k) abstract

Unified slip boundary condition for fluid flows, JJ Thalakkottor and K Mohseni, PHYSICAL REVIEW E, 94, 023113 (2016). (DOI: 10.1103/PhysRevE.94.023113) abstract

Computer simulations of randomly branching polymers: annealed versus quenched branching structures, A Rosa and R Everaers, JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL, 49, 345001 (2016). (DOI: 10.1088/1751-8113/49/34/345001) abstract

Optimization of Analytical Potentials for Coarse-Grained Biopolymer Models, P Mereghetti and G Maccari and GLB Spampinato and V Tozzini, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 8571-8579 (2016). (DOI: 10.1021/acs.jpcb.6b02555) abstract

Strain-rate dependence of ramp-wave evolution and strength in tantalum, JMD Lane and SM Foiles and H Lim and JL Brown, PHYSICAL REVIEW B, 94, 064301 (2016). (DOI: 10.1103/PhysRevB.94.064301) abstract

Simple and Flexible Model for Laser-Driven Antibody-Gold Surface Interactions: Functionalization and Sensing, B Della Ventura and A Ambrosio and A Fierro and R Funari and F Gesuele and P Maddalena and D Mayer and MP Ciamarra and R Velotta and C Altucci, ACS APPLIED MATERIALS & INTERFACES, 8, 21762-21769 (2016). (DOI: 10.1021/acsami.6b04449) abstract

Lubricity of gold nanocrystals on graphene measured using quartz crystal microbalance, MS Lodge and C Tang and BT Blue and WA Hubbard and A Martini and BD Dawson and M Ishigami, SCIENTIFIC REPORTS, 6, 31837 (2016). (DOI: 10.1038/srep31837) abstract

A quantum-mechanics molecular-mechanics scheme for extended systems, D Hunt and VM Sanchez and DA Scherlis, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 335201 (2016). (DOI: 10.1088/0953-8984/28/33/335201) abstract

Impact of the Nature of the Side-Chains on the Polymer-Fullerene Packing in the Mixed Regions of Bulk Heterojunction Solar Cells, T Wang and MK Ravva and JL Bredas, ADVANCED FUNCTIONAL MATERIALS, 26, 5913-5921 (2016). (DOI: 10.1002/adfm.201601134) abstract

Investigating the Structure of Multicomponent Gel-Phase Lipid Bilayers, R Hartkamp and TC Moore and CR Iacovella and MA Thompson and PA Bulsara and DJ Moore and C McCabe, BIOPHYSICAL JOURNAL, 111, 813-823 (2016). (DOI: 10.1016/j.bpj.2016.07.016) abstract

The Conformation of Interfacially Adsorbed Ranaspumin-2 Is an Arrested State on the Unfolding Pathway, RJ Morris and GB Brandani and V Desai and BO Smith and M Schor and CE MacPhee, BIOPHYSICAL JOURNAL, 111, 732-742 (2016). (DOI: 10.1016/j.bpj.2016.06.006) abstract

Influence of Morphology on the Mechanical Properties of Polymer Nanocomposites Filled with Uniform or Patchy Nanoparticles, L Wang and ZJ Zheng and T Davris and FZ Li and J Liu and YP Wu and LQ Zhang and AV Lyulin, LANGMUIR, 32, 8473-8483 (2016). (DOI: 10.1021/acs.langmuir.6b01049) abstract

Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion, SMJ Rogge and J Wieme and L Vanduyfhuys and S Vandenbrande and G Maurin and T Verstraelen and M Waroquier and V Van Speybroeck, CHEMISTRY OF MATERIALS, 28, 5721-5732 (2016). (DOI: 10.1021/acs.chemmater.6b01956) abstract

Fast, vacancy-free climb of prismatic dislocation loops in bcc metals, TD Swinburne and K Arakawa and H Mori and H Yasuda and M Isshiki and K Mimura and M Uchikoshi and SL Dudarev, SCIENTIFIC REPORTS, 6, 30596 (2016). (DOI: 10.1038/srep30596) abstract

Noble-metal intercalation process leading to a protected adatom in a graphene hollow site, MN Nair and M Cranney and T Jiang and S Hajjar- Garreau and D Aubel and F Vonau and A Florentin and E Denys and ML Bocquet and L Simon, PHYSICAL REVIEW B, 94, 075427 (2016). (DOI: 10.1103/PhysRevB.94.075427) abstract

A Comparison of the Elastic Properties of Graphene- and Fullerene- Reinforced Polymer Composites: The Role of Filler Morphology and Size, CT Lu and A Weerasinghe and D Maroudas and A Ramasubramaniam, SCIENTIFIC REPORTS, 6, 31735 (2016). (DOI: 10.1038/srep31735) abstract

Late stages of high rate tension of aluminum melt: Molecular dynamic simulation, PN Mayer and AE Mayer, JOURNAL OF APPLIED PHYSICS, 120, 075901 (2016). (DOI: 10.1063/1.4959819) abstract

Atomic investigation on reversible lithium storage in amorphous silicon oxycarbide as a high power anode material, NB Liao and BR Zheng and M Zhang and W Xue, JOURNAL OF MATERIALS CHEMISTRY A, 4, 12328-12333 (2016). (DOI: 10.1039/c6ta04729g) abstract

System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers, OA Moultos and Y Zhang and IN Tsimpanogiannis and IG Economou and EJ Maginn, JOURNAL OF CHEMICAL PHYSICS, 145, 074109 (2016). (DOI: 10.1063/1.4960776) abstract

Simulation of self-assembly of polyzwitterions into vesicles, JP Mahalik and M Muthukumar, JOURNAL OF CHEMICAL PHYSICS, 145, 074907 (2016). (DOI: 10.1063/1.4960774) abstract

On the formation of equilibrium gels via a macroscopic bond limitation, BA Lindquist and RB Jadrich and DJ Milliron and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 145, 074906 (2016). (DOI: 10.1063/1.4960773) abstract

Nucleation and structural growth of cluster crystals, C Leitold and C Dellago, JOURNAL OF CHEMICAL PHYSICS, 145, 074504 (2016). (DOI: 10.1063/1.4960958) abstract

A multiscale transport model for Lennard-Jones binary mixtures based on interfacial friction, R Bhadauria and NR Aluru, JOURNAL OF CHEMICAL PHYSICS, 145, 074115 (2016). (DOI: 10.1063/1.4961226) abstract

Block Copolymer Controlled Nanoparticle Self-assembly, SY Ma and R Wang, ACTA POLYMERICA SINICA, 1030-1041 (2016). (DOI: 10.11777/j.issn1000-3304.2016.16082) abstract

Evaluation of ReaxFF-lg force fields for use in molecular dynamics simulations of sucrose, NS Weingarten and BM Rice, THEORETICAL CHEMISTRY ACCOUNTS, 135, 227 (2016). (DOI: 10.1007/s00214-016-1973-y) abstract

Investigation of deformation mechanisms of staggered nanocomposites using molecular dynamics, S Mathiazhagan and S Anup, PHYSICS LETTERS A, 380, 2849-2853 (2016). (DOI: 10.1016/j.physleta.2016.06.046) abstract

Microscopic origin and macroscopic implications of lane formation in mixtures of oppositely driven particles, K Klymko and PL Geissler and S Whitelam, PHYSICAL REVIEW E, 94, 022608 (2016). (DOI: 10.1103/PhysRevE.94.022608) abstract

The structure of brushes made of dendrimers: Recent advances, CW Li and H Merlitz and CX Wu and JU Sommer, POLYMER, 98, 437-447 (2016). (DOI: 10.1016/j.polymer.2016.03.018) abstract

Mechanical behaviors and molecular deformation mechanisms of polymers under high speed shock compression: A molecular dynamics simulation study, F Xie and ZX Lu and ZY Yang and WJ Hu and ZS Yuan, POLYMER, 98, 294-304 (2016). (DOI: 10.1016/j.polymer.2016.06.047) abstract

A reactive coarse-grained model for polydisperse polymers, BH Deng and YF Shi, POLYMER, 98, 88-99 (2016). (DOI: 10.1016/j.polymer.2016.06.018) abstract

Interfacial adhesion behavior of polyimides on silica glass: A molecular dynamics study, K Min and Y Kim and S Goyal and SH Lee and M McKenzie and H Park and ES Savoy and AR Rammohan and JC Mauro and H Kim and K Chae and HS Lee and J Shin and E Cho, POLYMER, 98, 1-10 (2016). (DOI: 10.1016/j.polymer.2016.06.017) abstract

Structure, Energetics, and Dynamics of Screw Dislocations in Even n-Alkane Crystals, IA Olson and AG Shtukenberg and G Hakobyan and AL Rohl and P Raiteri and MD Ward and B Kahr, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 3112-3117 (2016). (DOI: 10.1021/acs.jpclett.6b01459) abstract

Formation of Two-Dimensional Crystals with Square Lattice Structure from the Liquid State, VV Hoang, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 18340-18347 (2016). (DOI: 10.1021/acs.jpcc.6b06704) abstract

Solvation Structure and Concentration in Glyme-Based Sodium Electrolytes: A Combined Spectroscopic and Computational Study, J Wahlers and KD Fulfer and DP Harding and DG Kuroda and R Kumar and R Jorn, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 17949-17959 (2016). (DOI: 10.1021/acs.jpcc.6b06160) abstract

Charge Dynamics at Heterojunction between Face-on/Edge-on PCPDTBT and PCBM Bilayer: Interplay of Donor/Acceptor Distance and Local Charge Carrier Mobility, Y Shimata and M Ide and M Tashiro and M Katouda and Y Imamura and A Saeki, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 17887-17897 (2016). (DOI: 10.1021/acs.jpcc.6b04827) abstract

Strong, Twist-Stable Carbon Nanotube Yarns and Muscles by Tension Annealing at Extreme Temperatures, JT Di and SL Fang and FA Moura and DS Galvao and J Bykova and A Aliev and MJ de Andrade and X Lepro and N Li and C Haines and R Ovalle-Robles and D Qian and RH Baughman, ADVANCED MATERIALS, 28, 6598-+ (2016). (DOI: 10.1002/adma.201600628) abstract

Multiscale Molecular Simulation of Solution Processing of SMDPPEH: PCBM Small-Molecule Organic Solar Cells, CK Lee and CW Pao, ACS APPLIED MATERIALS & INTERFACES, 8, 20691-20700 (2016). (DOI: 10.1021/acsami.6b05027) abstract

Atomic and global mechanical properties of systems described by the Stillinger-Weber potential, E Voyiatzis and MC Bohm, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 325201 (2016). (DOI: 10.1088/0953-8984/28/32/325201) abstract

Effect of Surface Chemistry on Water Interaction with Cu(111), AC Antony and T Liang and SA Akhade and MJ Janik and SR Phillpot and SB Sinnott, LANGMUIR, 32, 8061-8070 (2016). (DOI: 10.1021/acs.langmuir.6b01974) abstract

Activity-assisted self-assembly of colloidal particles, SA Mallory and A Cacciuto, PHYSICAL REVIEW E, 94, 022607 (2016). (DOI: 10.1103/PhysRevE.94.022607) abstract

Sintering phenomena and mechanical strength of nickel based materials in direct metal laser sintering process-a molecular dynamics study, Y Zhang and J Zhang, JOURNAL OF MATERIALS RESEARCH, 31, 2233-2243 (2016). (DOI: 10.1557/jmr.2016.230) abstract

Anisotropic Self-Assembly and Gelation in Aqueous Methylcellulose- Theory and Modeling, VV Ginzburg and RL Sammler and WJ Huang and RG Larson, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 54, 1624-1636 (2016). (DOI: 10.1002/polb.24065) abstract

Nonaffine displacements and the nonlinear response of a strained amorphous solid, S Saw and S Abraham and P Harrowell, PHYSICAL REVIEW E, 94, 022606 (2016). (DOI: 10.1103/PhysRevE.94.022606) abstract

Simulating confined particles with a flat density profile, A Korolkovas, PHYSICAL REVIEW E, 94, 021302 (2016). (DOI: 10.1103/PhysRevE.94.021302) abstract

Finite element creep prediction of polymeric voided composites with 3D statistical-based equivalent microstructure reconstruction, F Al Jahwari and HE Naguib, COMPOSITES PART B-ENGINEERING, 99, 416-424 (2016). (DOI: 10.1016/j.compositesb.2016.06.042) abstract

Crack initiation in metallic glasses under nanoindentation, YJ Yang and J Luo and LP Huang and GL Hu and KD Vargheese and YF Shi and JC Mauro, ACTA MATERIALIA, 115, 413-422 (2016). (DOI: 10.1016/j.actamat.2016.06.001) abstract

Phonon scattering during dislocation motion inducing stress-drop in cubic metals, S Kim and DT Ho and K Kang and SY Kim, ACTA MATERIALIA, 115, 143-154 (2016). (DOI: 10.1016/j.actamat.2016.05.053) abstract

Twin boundary activated alpha -> omega phase transformation in titanium under shock compression, HX Zong and XD Ding and T Lookman and J Sun, ACTA MATERIALIA, 115, 1-9 (2016). (DOI: 10.1016/j.actamat.2016.05.037) abstract

Dislocation-mediated plasticity in silicon during nanometric cutting: A molecular dynamics simulation study, SZ Chavoshi and SZ Xu and XC Luo, MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 51, 60-70 (2016). (DOI: 10.1016/j.mssp.2016.05.003) abstract

Thermo-kinetic mechanisms for grain boundary structure multiplicity, thermal instability and defect interactions, NJ Burbery and R Das and WG Ferguson, MATERIALS CHEMISTRY AND PHYSICS, 179, 254-265 (2016). (DOI: 10.1016/j.matchemphys.2016.05.037) abstract

A W-Ne interatomic potential for simulation of neon implantation in tungsten, M Backman and N Juslin and GY Huang and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 477, 37-41 (2016). (DOI: 10.1016/j.jnucmat.2016.05.002) abstract

The fracture behaviors of monolayer phosphorene with grain boundaries under tension: a molecular dynamics study, YY Guo and C Qiao and AH Wang and JP Zhang and SY Wang and WS Su and Y Jia, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 20562-20570 (2016). (DOI: 10.1039/c6cp03655d) abstract

Precise control of polymer coated nanopores by nanoparticle additives: Insights from computational modeling, AE Nasrabad and D Jasnow and A Zilman and RD Coalson, JOURNAL OF CHEMICAL PHYSICS, 145, 064901 (2016). (DOI: 10.1063/1.4955191) abstract

Fluids with competing interactions. I. Decoding the structure factor to detect and characterize self-limited clustering, JA Bollinger and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 145, 064902 (2016). (DOI: 10.1063/1.4960338) abstract

Fluids with competing interactions. II.Validating a free energy model for equilibrium cluster size, JA Bollinger and TM Truskett, JOURNAL OF CHEMICAL PHYSICS, 145, 064903 (2016). (DOI: 10.1063/1.4960339) abstract

The effects of shear and particle shape on the physical adsorption of polyvinyl pyrrolidone on carbon nanoparticles, MD Vo and DV Papavassiliou, NANOTECHNOLOGY, 27, 325709 (2016). (DOI: 10.1088/0957-4484/27/32/325709) abstract

Nonaffine rearrangements of atoms in deformed and quiescent binary glasses, NV Priezjev, PHYSICAL REVIEW E, 94, 023004 (2016). (DOI: 10.1103/PhysRevE.94.023004) abstract

Dislocation mechanism of void growth at twin boundary of nanotwinned nickel based on molecular dynamics simulation, YQ Zhang and SY Jiang and XM Zhu and YA Zhao, PHYSICS LETTERS A, 380, 2757-2761 (2016). (DOI: 10.1016/j.physleta.2016.06.044) abstract

Geometrical Effects on Sintering Dynamics of Cu-Ag Core-Shell Nanoparticles, JQ Wang and SH Shin and AM Hu, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 17791-17800 (2016). (DOI: 10.1021/acs.jpcc.6b05515) abstract

Response of Methylammonium Lead Iodide to External Stimuli and Caloric Effects from Molecular Dynamics Simulations, S Liu and RE Cohen, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 17274-17281 (2016). (DOI: 10.1021/acs.jpcc.6b06416) abstract

Computation of the lattice Green function for a dislocation, AMZ Tan and DR Trinkle, PHYSICAL REVIEW E, 94, 023308 (2016). (DOI: 10.1103/PhysRevE.94.023308) abstract

Single-layer MoS2 nanopores as nanopower generators, JD Feng and M Graf and K Liu and D Ovchinnikov and D Dumcenco and M Heiranian and V Nandigana and NR Aluru and A Kis and A Radenovic, NATURE, 536, 197-+ (2016). (DOI: 10.1038/nature18593) abstract

Quantum Nuclear Effects in Stishovite Crystallization in Shock- Compressed Fused Silica, Y Shen and EJ Reed, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 17759-17766 (2016). (DOI: 10.1021/acs.jpcc.6b05083) abstract

Development of a Modified Embedded Atom Force Field for Zirconium Nitride Using Multi-Objective Evolutionary Optimization, B Narayanan and K Sasikumar and ZG Mei and A Kinaci and FG Sen and MJ Davis and SK Gray and MKY Chan and SKRS Sankaranarayanan, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 17475-17483 (2016). (DOI: 10.1021/acs.jpcc.6b05296) abstract

Anisotropic Relaxation of Idealized Hot Spots in Crystalline 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB), MP Kroonblawd and TD Sewell, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 17214-17223 (2016). (DOI: 10.1021/acs.jpcc.6b04749) abstract

Extended asymmetric hot region formation due to shockwave interactions following void collapse in shocked high explosive, TR Shan and RR Wixom and AP Thompson, PHYSICAL REVIEW B, 94, 054308 (2016). (DOI: 10.1103/PhysRevB.94.054308) abstract

Multiscale approach to modeling intrinsic dissipation in solids, K Kunal and NR Aluru, PHYSICAL REVIEW B, 94, 064103 (2016). (DOI: 10.1103/PhysRevB.94.064103) abstract

Molecular Dynamics Simulations of Glycerol Monooleate Confined between Mica Surfaces, JL Bradley-Shaw and PJ Camp and PJ Dowding and K Lewtas, LANGMUIR, 32, 7707-7718 (2016). (DOI: 10.1021/acs.langmuir.6b00091) abstract

Long-range interatomic forces can minimize heat transfer: From slowdown of longitudinal optical phonons to thermal conductivity minimum, HX Han and L Feng and SY Xiong and T Shiga and J Shiomi and S Volz and YA Kosevich, PHYSICAL REVIEW B, 94, 054306 (2016). (DOI: 10.1103/PhysRevB.94.054306) abstract

Atomistic Simulation of the Structure and Mechanics of a Semicrystalline Polyether, N Lempesis and PJ in 't Veld and GC Rutledge, MACROMOLECULES, 49, 5714-5726 (2016). (DOI: 10.1021/acs.macromol.6b00555) abstract

Cotrapping different species in ion traps using multiple radio frequencies, D Trypogeorgos and CJ Foot, PHYSICAL REVIEW A, 94, 023609 (2016). (DOI: 10.1103/PhysRevA.94.023609) abstract

Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy, A Sharma and P Singh and DD Johnson and PK Liaw and G Balasubramanian, SCIENTIFIC REPORTS, 6, 31028 (2016). (DOI: 10.1038/srep31028) abstract

Buckling failure of square ice-nanotube arrays constrained in graphene nanocapillaries, YB Zhu and FC Wang and HA Wu, JOURNAL OF CHEMICAL PHYSICS, 145, 054704 (2016). (DOI: 10.1063/1.4959902) abstract

A theoretical study of the relaxation of a phenyl group chemisorbed to an RDX freestanding thin film, A Pereverzev and TD Sewell, JOURNAL OF CHEMICAL PHYSICS, 145, 054503 (2016). (DOI: 10.1063/1.4959281) abstract

Anomalous properties and the liquid-liquid phase transition in gallium, RZ Li and G Sun and LM Xu, JOURNAL OF CHEMICAL PHYSICS, 145, 054506 (2016). (DOI: 10.1063/1.4959891) abstract

Emergence of linear elasticity from the atomistic description of matter, A Cakir and MP Ciamarra, JOURNAL OF CHEMICAL PHYSICS, 145, 054507 (2016). (DOI: 10.1063/1.4960184) abstract

What is the thermal conductivity limit of silicon germanium alloys?, Y Lee and AJ Pak and GS Hwang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 19544-19548 (2016). (DOI: 10.1039/c6cp04388g) abstract

Impact of intrinsic backbone chain stiffness on the morphologies of bottle-brush diblock copolymers, A Chremos and PE Theodorakis, POLYMER, 97, 191-195 (2016). (DOI: 10.1016/j.polymer.2016.05.034) abstract

Controllable deformation of salt water-filled carbon nanotubes using an electric field with application to molecular sieving, HF Ye and YG Zheng and ZQ Zhang and HW Zhang and Z Chen, NANOTECHNOLOGY, 27, 315702 (2016). (DOI: 10.1088/0957-4484/27/31/315702) abstract

Atomic vacancies significantly degrade the mechanical properties of phosphorene, ZD Sha and QX Pei and YY Zhang and YW Zhang, NANOTECHNOLOGY, 27, 315704 (2016). (DOI: 10.1088/0957-4484/27/31/315704) abstract

Thermal Conductivity of 3D Boron-Based Covalent Organic Frameworks from Molecular Dynamics Simulations, YZ Liu and YH Feng and Z Huang and XX Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 17060-17068 (2016). (DOI: 10.1021/acs.jpcc.6b04891) abstract

Controlling Nanorod Oligomer Aggregation in Solutions, HY Chen and E Ruckenstein, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 16913-16918 (2016). (DOI: 10.1021/acs.jpcc.6b02566) abstract

Lithium-Ion Model Behavior in an Ethylene Carbonate Electrolyte Using Molecular Dynamics, N Kumar and JM Seminario, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 16322-16332 (2016). (DOI: 10.1021/acs.jpcc.6b03709) abstract

Stress-Strain Relationships in Hydroxyl Substituted Polyethylene, G Shrivastav and M Agarwal, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 7598-7605 (2016). (DOI: 10.1021/acs.jpcb.6b05275) abstract

Simulation and Experiments To Identify Factors Allowing Synthetic Control of Structural Features of Polymeric Nanoparticles, WC Swope and JE Rice and VA Piunova and AC Carr and RD Miller and J Sly, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 7546-7568 (2016). (DOI: 10.1021/acs.jpcb.6b03345) abstract

Emulsion-Based RIR-MAPLE Deposition of Conjugated Polymers: Primary Solvent Effect and Its Implications on Organic Solar Cell Performance, WY Ge and NK Li and RD McCormick and E Lichtenberg and YG Yingling and AD Stiff-Roberts, ACS APPLIED MATERIALS & INTERFACES, 8, 19494-19506 (2016). (DOI: 10.1021/acsami.6b05596) abstract

Effect of WC/Co coherency phase boundaries on Fracture toughness of the nanocrystalline cemented carbides, HX Xie and XY Song and FX Yin and YG Zhang, SCIENTIFIC REPORTS, 6, 31047 (2016). (DOI: 10.1038/srep31047) abstract

Two-step crystal growth mechanism during crystallization of an undercooled Ni50Al50 alloy, SM An and JH Li and Y Li and SN Li and Q Wang and BX Liu, SCIENTIFIC REPORTS, 6, 31062 (2016). (DOI: 10.1038/srep31062) abstract

Simulated Permeation and Characterization of PEGylated Gold Nanoparticles in a Lipid Bilayer System, PA Oroskar and CJ Jameson and S Murad, LANGMUIR, 32, 7541-7555 (2016). (DOI: 10.1021/acs.langmuir.6b01740) abstract

Anisotropic and Ultralow Phonon Thermal Transport in Organic-Inorganic Hybrid Perovskites: Atomistic Insights into Solar Cell Thermal Management and Thermoelectric Energy Conversion Efficiency, MC Wang and SC Lin, ADVANCED FUNCTIONAL MATERIALS, 26, 5297-5306 (2016). (DOI: 10.1002/adfm.201600284) abstract

Diamond Nanothread as a New Reinforcement for Nanocomposites, HF Zhan and G Zhang and VBC Tan and Y Cheng and JM Bell and YW Zhang and YT Gu, ADVANCED FUNCTIONAL MATERIALS, 26, 5279-5283 (2016). (DOI: 10.1002/adfm.201600119) abstract

Deformation behavior of metallic glasses with shear band like atomic structure: a molecular dynamics study, C Zhong and H Zhang and QP Cao and XD Wang and DX Zhang and U Ramamurty and JZ Jiang, SCIENTIFIC REPORTS, 6, 30935 (2016). (DOI: 10.1038/srep30935) abstract

Experimental and simulation-based investigation of He, Ne and Ar irradiation of polymers for ion microscopy, L Rzeznik and Y Fleming and T Wirtz and P Philipp, BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 7, 1113-1128 (2016). (DOI: 10.3762/bjnano.7.104) abstract

CHANGES IN THE INTERLAYER STRUCTURE AND THERMODYNAMICS OF HYDRATED MONTMORILLONITE UNDER BASIN CONDITIONS: MOLECULAR SIMULATION APPROACHES, JH Zhou and XC Lu and ES Boek, CLAYS AND CLAY MINERALS, 64, 503-511 (2016). (DOI: 10.1346/CCMN.2016.0640412) abstract

INTERCALATION OF ETHYLENE GLYCOL IN SMECTITES: SEVERAL MOLECULAR SIMULATION MODELS VERIFIED BY X-RAY DIFFRACTION DATA, M Szczerba and AG Kalinichev, CLAYS AND CLAY MINERALS, 64, 488-502 (2016). (DOI: 10.1346/CCMN.2016.0640411) abstract

STRUCTURE AND DYNAMICS OF WATER-SMECTITE INTERFACES: HYDROGEN BONDING AND THE ORIGIN OF THE SHARP O-D-W/O-H-W INFRARED BAND FROM MOLECULAR SIMULATIONS, M Szczerba and A Kuligiewicz and A Derkowski and V Gionis and GD Chryssikos and AG Kalinichev, CLAYS AND CLAY MINERALS, 64, 452-471 (2016). (DOI: 10.1346/CCMN.2016.0640409) abstract

EFFECT OF POLYDISPERSITY OF CLAY PLATELETS ON THE AGGREGATION AND MECHANICAL PROPERTIES OF CLAY AT THE MESOSCALE, D Ebrahimi and AJ Whittle and RJM Pellenq, CLAYS AND CLAY MINERALS, 64, 425-437 (2016). (DOI: 10.1346/CCMN.2016.0640407) abstract

MOLECULAR DYNAMICS SIMULATIONS OF ANION EXCLUSION IN CLAY INTERLAYER NANOPORES, C Tournassat and IC Bourg and M Holmboe and G Sposito and CI Steefel, CLAYS AND CLAY MINERALS, 64, 374-388 (2016). (DOI: 10.1346/CCMN.2016.0640403) abstract

Dynamics of Nano-Cluster Collisions in Carbon Nanotubes, XZ Jiang and YR Zhang and KH Luo, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 16, 8380-8386 (2016). (DOI: 10.1166/jnn.2016.11758) abstract

REFORMING AN UNDERGRADUATE MATERIALS SCIENCE CURRICULUM WITH COMPUTATIONAL MODULES, R Mansbach and A Ferguson and K Kilian and J Krogstad and C Leal and A Schleife and DR Trinkle and M West and GL Herman, JOURNAL OF MATERIALS EDUCATION, 38, 161-174 (2016). abstract

Irradiation of astrophysical ice grains by cosmic-ray ions: a REAX simulation study, M Mainitz and C Anders and HM Urbassek, ASTRONOMY & ASTROPHYSICS, 592, A35 (2016). (DOI: 10.1051/0004-6361/201628525) abstract

Implementation and performance of FDPS: a framework for developing parallel particle simulation codes, M Iwasawa and A Tanikawa and N Hosono and K Nitadori and T Muranushi and J Makino, PUBLICATIONS OF THE ASTRONOMICAL SOCIETY OF JAPAN, 68, 54 (2016). (DOI: 10.1093/pasj/psw053) abstract

Systematic investigation of the misorientation- and temperature- dependent Kapitza resistance in CeO2, A Chernatynskiy and XM Bai and J Gan, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 99, 461-469 (2016). (DOI: 10.1016/j.ijheatmasstransfer.2016.03.105) abstract

Influence of shockwave profile on ejecta from shocked Pb surface: Atomistic calculations, GW Ren and SW Zhang and RK Hong and TG Tang and YT Chen, CHINESE PHYSICS B, 25, 086202 (2016). (DOI: 10.1088/1674-1056/25/8/086202) abstract

Stable structure and optical properties of fused silica with NBOHC-E ' defect, PF Lu and LY Wu and Y Yang and WZ Wang and CF Zhang and CH Yang and R Su and J Chen, CHINESE PHYSICS B, 25, 086801 (2016). (DOI: 10.1088/1674-1056/25/8/086801) abstract

Semiflexible Chains at Surfaces: Worm-Like Chains and beyond, J Baschnagel and H Meyer and J Wittmer and I Kulic and H Mohrbach and F Ziebert and GM Nam and NK Lee and A Johner, POLYMERS, 8, UNSP 286 (2016). (DOI: 10.3390/polym8080286) abstract

Effects of phonon interference through long range interatomic bonds on thermal interface conductance, HX Han and L Feng and SY Xiong and T Shiga and J Shiomi and S Volz and YA Kosevich, LOW TEMPERATURE PHYSICS, 42, 711-716 (2016). (DOI: 10.1063/1.4960498) abstract

Effect of Porosity on the Thermoelectric Efficiency of PbTe, LP Bulat and DA Pshenay-Severin and VB Osvenskii, PHYSICS OF THE SOLID STATE, 58, 1532-1538 (2016). (DOI: 10.1134/S1063783416080084) abstract

Localized plastic deformation in a model metallic glass: a survey of free volume and local force distributions, M Hassani and P Engels and D Raabe and F Varnik, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 084006 (2016). (DOI: 10.1088/1742-5468/2016/08/084006) abstract

Microscopic molecular dynamics characterization of the second-order non-Navier-Fourier constitutive laws in the Poiseuille gas flow, A Rana and R Ravichandran and JH Park and RS Myong, PHYSICS OF FLUIDS, 28, 082003 (2016). (DOI: 10.1063/1.4959202) abstract

Nanoflow over a fractal surface, M Papanikolaou and M Frank and D Drikakis, PHYSICS OF FLUIDS, 28, 082001 (2016). (DOI: 10.1063/1.4958975) abstract

Tension/compression asymmetry of grain boundaries with non-planar structure, L Zhang and C Lu and K Tieu and G Michal and J Zhang and GY Deng, MATERIALS RESEARCH EXPRESS, 3, 085025 (2016). (DOI: 10.1088/2053-1591/3/8/085025) abstract

Dissolution at Interfaces in Layered Solid-Liquid Thin Films: A Key Step in Joining Process, F Baras and V Turlo and O Politano, JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE, 25, 3270-3274 (2016). (DOI: 10.1007/s11665-016-1989-4) abstract

Martensitic transformation of pure iron at a grain boundary: Atomistic evidence for a two-step Kurdjumov-Sachs-Pitsch pathway, J Meiser and HM Urbassek, AIP ADVANCES, 6, 085017 (2016). (DOI: 10.1063/1.4961739) abstract

Mechanical Properties of the Boron Nitride Analog of Graphyne: Scaling Laws and Failure Patterns, M Becton and XW Zeng and XQ Wang, ADVANCED ENGINEERING MATERIALS, 18, 1444-1452 (2016). (DOI: 10.1002/adem.201600112) abstract

A Surfactants Walk to Work: Modes of Action of Citrate Controlling (10-10) and (000-1) Zinc Oxide Surface Growth from Solution, T Milek and D Zahn, ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 642, 902-905 (2016). (DOI: 10.1002/zaac.201600147) abstract

Self healing nature of bilayer graphene, S Debroy and VPK Miriyala and KV Sekhar and SG Acharyya and A Acharyya, SUPERLATTICES AND MICROSTRUCTURES, 96, 26-35 (2016). (DOI: 10.1016/j.spmi.2016.05.010) abstract

Ultra-fast self-assembly and stabilization of reactive nanoparticles in reduced graphene oxide films, YN Chen and GC Egan and JY Wan and SZ Zhu and RJ Jacob and WB Zhou and JQ Dai and YB Wang and VA Danner and YG Yao and K Fu and YB Wang and WZ Bao and T Li and MR Zachariah and LB Hu, NATURE COMMUNICATIONS, 7, 12332 (2016). (DOI: 10.1038/ncomms12332) abstract

Modified embedded-atom potential for B2-MgAg, S Groh, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 065011 (2016). (DOI: 10.1088/0965-0393/24/6/065011) abstract

Atomistic investigation of Cr influence on primary radiation damage in Fe-12 at.% Cr grain boundaries, A Esfandiarpour and SAH Feghhi and A Arjhangmehr, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 065008 (2016). (DOI: 10.1088/0965-0393/24/6/065008) abstract

Nonaffine chain and primitive path deformation in crosslinked polymers, JD Davidson and NC Goulbourne, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 065002 (2016). (DOI: 10.1088/0965-0393/24/6/065002) abstract

Towards the reliable calculation of residence time for off-lattice kinetic Monte Carlo simulations, KC Alexander and CA Schuh, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 065014 (2016). (DOI: 10.1088/0965-0393/24/6/065014) abstract

Influence of temperature on the anisotropic cutting behaviour of single crystal silicon: A molecular dynamics simulation investigation, SZ Chavoshi and S Goel and XC Luo, JOURNAL OF MANUFACTURING PROCESSES, 23, 201-210 (2016). (DOI: 10.1016/j.jmapro.2016.06.009) abstract

REAXFF Reactive Force Field for Disulfide Mechanochemistry, Fitted to Multireference ab Initio Data, J Muller and B Hartke, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 3913-3925 (2016). (DOI: 10.1021/acs.jctc.6b00461) abstract

The G-JF Thermostat for Accurate Configurational Sampling in Soft- Matter Simulations, E Arad and O Farago and N Gronbech-Jensen, ISRAEL JOURNAL OF CHEMISTRY, 56, 629-635 (2016). (DOI: 10.1002/ijch.201500067) abstract

Decorated granular layers for impact decimation, M Tiwari and TRK Mohan and S Sen, GRANULAR MATTER, 18, 45 (2016). (DOI: 10.1007/s10035-016-0652-y) abstract

The influence of fines content and size-ratio on the micro-scale properties of dense bimodal materials, T Shire and C O'Sullivan and KJ Hanley, GRANULAR MATTER, 18, 52 (2016). (DOI: 10.1007/s10035-016-0654-9) abstract

Micromechanics of seismic wave propagation in granular materials, J O'Donovan and E Ibraim and C O'Sullivan and S Hamlin and DM Wood and G Marketos, GRANULAR MATTER, 18, 56 (2016). (DOI: 10.1007/s10035-015-0599-4) abstract

Thermal conduction across the one-dimensional interface between a MoS2 monolayer and metal electrode, XJ Liu and G Zhang and YW Zhang, NANO RESEARCH, 9, 2372-2383 (2016). (DOI: 10.1007/s12274-016-1124-8) abstract

Intrinsic Negative Poisson's Ratio for Single-Layer Graphene, JW Jiang and TC Chang and XM Guo and HS Park, NANO LETTERS, 16, 5286-5290 (2016). (DOI: 10.1021/acs.nanolett.6b02538) abstract

Topological Defects at the Graphene/h-BN interface Abnormally Enhance Its Thermal Conductance, XJ Liu and G Zhang and YW Zhang, NANO LETTERS, 16, 4954-4959 (2016). (DOI: 10.1021/acs.nanolett.6b01565) abstract

Phonons, Localization, and Thermal Conductivity of Diamond Nanothreads and Amorphous Graphene, TS Zhu and E Ertekin, NANO LETTERS, 16, 4763-4772 (2016). (DOI: 10.1021/acs.nanolett.6b00557) abstract

Atomistic Activation Energy Criteria for Multi-Scale Modeling of Dislocation Nucleation in FCC Metals, N Burbery and R Das and WG Ferguson and G Po and N Ghoniem, INTERNATIONAL JOURNAL OF COMPUTATIONAL METHODS, 13, 1641006 (2016). (DOI: 10.1142/S0219876216410061) abstract

Theoretical Modeling of Thermal Decomposition of Methylnaphthalene Derivatives: Influence of Substituents, R Chaudret and A Bick and X Krokidis, ENERGY & FUELS, 30, 6817-6821 (2016). (DOI: 10.1021/acs.energyfuels.6b01062) abstract

Energy corrugation in atomic-scale friction on graphite revisited by molecular dynamics simulations, XY Sun and YZ Qi and WG Ouyang and XQ Feng and QY Li, ACTA MECHANICA SINICA, 32, 604-610 (2016). (DOI: 10.1007/s10409-015-0530-6) abstract

Optimal Self-Assembly of Linked Constructs and Catenanes via Spatial Confinement, G Polles and E Odandini and C Micheletti, ACS MACRO LETTERS, 5, 931-935 (2016). (DOI: 10.1021/acsmacrolett.6b00425) abstract

Effect of Crosslinking on the Microtribological Behavior of Model Polymer Brushes, MK Singh and P Ilg and RM Espinosa-Marzal and M Kroger and ND Spencer, TRIBOLOGY LETTERS, 63, 17 (2016). (DOI: 10.1007/s11249-016-0705-8) abstract

Chemical diffusion coefficient calculation of U3+ in LiCl-KCl molten salt, WT Zhou and JS Zhang, PROGRESS IN NUCLEAR ENERGY, 91, 170-174 (2016). (DOI: 10.1016/j.pnucene.2016.04.017) abstract

A Comparison of Classical Force-Fields for Molecular Dynamics Simulations of Lubricants, JP Ewen and C Gattinoni and FM Thakkar and N Morgan and HA Spikes and D Dini, Materials, 9, 651 (2016). (DOI: 10.3390/ma9080651) abstract

Intrinsic structural defects on medium range in metallic glasses, X Huang and Z Ling and YJ Wang and LH Dai, INTERMETALLICS, 75, 36-41 (2016). (DOI: 10.1016/j.intermet.2016.05.009) abstract

Using Formal Grammars to Predict I/O Behaviors in HPC: The Omnisc'IO Approach, M Dorier and S Ibrahim and G Antoniu and R Ross, IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, 27, 2435-2449 (2016). (DOI: 10.1109/TPDS.2015.2485980) abstract

Effect of nanostructure on rapid boiling of water on a hot copper plate: a molecular dynamics study, T Fu and YJ Mao and Y Tang and YW Zhang and W Yuan, HEAT AND MASS TRANSFER, 52, 1469-1478 (2016). (DOI: 10.1007/s00231-015-1668-2) abstract

Nonlocal effect on the nonlinear dynamic characteristics of buckled parametric double-layered nanoplates, Y Wang and FM Li and YZ Wang, NONLINEAR DYNAMICS, 85, 1719-1733 (2016). (DOI: 10.1007/s11071-016-2789-y) abstract

Mechanical properties of silica glass predicted by a pair-wise potential in molecular dynamics simulations, S Sundararaman and WY Ching and LP Huang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 445, 102-109 (2016). (DOI: 10.1016/j.jnoncrysol.2016.05.012) abstract

Size distribution of shear transformation zones and. their evolution towards the formation of shear bands in metallic glasses, C Zhong and H Zhang and QP Cao and XD Wang and DX Zhang and U Ramamurty and JZ Jiang, JOURNAL OF NON-CRYSTALLINE SOLIDS, 445, 61-68 (2016). (DOI: 10.1016/j.jnoncrysol.2016.05.002) abstract

Development of a homogenous nonlinear spring model characterizing the interfacial adhesion properties of graphene with surface defects, MAN Dewapriya and RKND Rajapakse, COMPOSITES PART B-ENGINEERING, 98, 339-349 (2016). (DOI: 10.1016/j.compositesb.2016.04.052) abstract

Onset of plasticity in zirconium in relation with hydrides precipitation, W Szewc and L Pizzagalli and S Brochard and E Clouet, ACTA MATERIALIA, 114, 126-135 (2016). (DOI: 10.1016/j.actamat.2016.05.025) abstract

Effect of solvent on directional drift in Brownian motion of particle/molecule with broken symmetry, FD Kong and N Sheng and RZ Wan and GH Hu and HP Fang, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 59, 680511 (2016). (DOI: 10.1007/s11433-016-0033-4) abstract

Hexagonal-boron nitride substrates for electroburnt graphene nanojunctions, H Sadeghi and S Sangtarash and C Lambert, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 82, 12-15 (2016). (DOI: 10.1016/j.physe.2015.09.005) abstract

Experimental and atomistic simulation based study of W based alloys synthesized by mechanical alloying, A Patra and M Meraj and S Pal and N Yedla and SK Karak, INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 58, 57-67 (2016). (DOI: 10.1016/j.ijrmhm.2016.04.002) abstract

Hydrogen induced amorphisation around nanocracks in aluminium, PD White and SA Barter and N Medhekar, ENGINEERING FRACTURE MECHANICS, 161, 40-54 (2016). (DOI: 10.1016/j.engfracmech.2016.04.024) abstract

Predicting distinct regimes of hydrogen behavior at nano-cavities in metals, E Hayward and R Hayward and CC Fu, JOURNAL OF NUCLEAR MATERIALS, 476, 36-44 (2016). (DOI: 10.1016/j.jnucmat.2016.04.029) abstract

Inconsistencies in modelling interstitials in FeCr with empirical potentials, TPC Klaver and E del Rio and G Bonny and SM Eich and A Caro, COMPUTATIONAL MATERIALS SCIENCE, 121, 204-208 (2016). (DOI: 10.1016/j.commatsci.2016.04.033) abstract

Phonon spectral energy density analysis of solids: The k point reduction in the first Brillouin zone of FCC crystals and a case study on solid argon, ZY Wang and XL Ruan, COMPUTATIONAL MATERIALS SCIENCE, 121, 97-105 (2016). (DOI: 10.1016/j.commatsci.2016.04.018) abstract

Accelerated molecular dynamics simulations for characterizing plastic deformation in crystalline materials with cracks, S Chakraborty and JX Zhang and S Ghosh, COMPUTATIONAL MATERIALS SCIENCE, 121, 23-34 (2016). (DOI: 10.1016/j.commatsci.2016.04.026) abstract

Exploring the interface between single-walled carbon nanotubes and epoxy resin, T Tsafack and JM Alred and KE Wise and B Jensen and E Siochi and BI Yakobson, CARBON, 105, 600-606 (2016). (DOI: 10.1016/j.carbon.2016.04.066) abstract

Molecular dynamics simulations of momentum and thermal diffusion properties of near-critical argon along isobars, J Nichele and I Borges and AB Oliveira and LS Alves, JOURNAL OF SUPERCRITICAL FLUIDS, 114, 46-54 (2016). (DOI: 10.1016/j.supflu.2016.04.004) abstract

Thermal conductivity of graphene kirigami: Ultralow and strain robustness, N Wei and Y Chen and K Cai and J Zhao and HQ Wang and JC Zheng, CARBON, 104, 203-213 (2016). (DOI: 10.1016/j.carbon.2016.03.043) abstract

Molecular dynamic simulation of layered graphene clusters formation from polyimides under extreme conditions, Y Dong and SC Rismiller and J Lin, CARBON, 104, 47-55 (2016). (DOI: 10.1016/j.carbon.2016.03.050) abstract

Solvation of the Ca2UO2(CO3)(3) Complex in Seawater from Classical Molecular Dynamics, WH Wu and C Priest and JW Zhou and CJ Peng and HL Liu and DE Jiang, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 7227-7233 (2016). (DOI: 10.1021/acs.jpcb.6b05452) abstract

Tension-compression asymmetry and twin boundaries spacings effects in polycrystalline Ni nanowires, F Zhang and JQ Zhou, JOURNAL OF APPLIED PHYSICS, 120, 044303 (2016). (DOI: 10.1063/1.4959206) abstract

A molecular dynamics study of dislocation density generation and plastic relaxation during shock of single crystal Cu, MM Sichani and DE Spearot, JOURNAL OF APPLIED PHYSICS, 120, 045902 (2016). (DOI: 10.1063/1.4959075) abstract

Simulations of threshold displacement in beryllium, ML Jackson and PCM Fossati and RW Grimes, JOURNAL OF APPLIED PHYSICS, 120, 045903 (2016). (DOI: 10.1063/1.4958974) abstract

Nonequilibrium simulations of model ionomers in an oscillating electric field, CL Ting and KE Sorensen-Unruh and MJ Stevens and AL Frischknecht, JOURNAL OF CHEMICAL PHYSICS, 145, 044902 (2016). (DOI: 10.1063/1.4959120) abstract

Induced liquid-crystalline ordering in solutions of stiff and flexible amphiphilic macromolecules: Effect of mixture composition, MK Glagolev and VV Vasilevskaya and AR Khokhlov, JOURNAL OF CHEMICAL PHYSICS, 145, 044904 (2016). (DOI: 10.1063/1.4959861) abstract

Directional anisotropy, finite size effect and elastic properties of hexagonal boron nitride, S Thomas and KM Ajith and MC Valsakumar, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 295302 (2016). (DOI: 10.1088/0953-8984/28/29/295302) abstract

Size Effect of Silica Shell on Gas Uptake Kinetics in Dry Water, Y Li and DW Zhang and DS Bai and SJ Li and XR Wang and W Zhou, LANGMUIR, 32, 7365-7371 (2016). (DOI: 10.1021/acs.langmuir.6b01918) abstract

Dynamics of a model colloidal suspension from dilute to freezing, SDW Hannam and PJ Daivis and G Bryant, PHYSICAL REVIEW E, 94, 012619 (2016). (DOI: 10.1103/PhysRevE.94.012619) abstract

Universal Relationship between Conductivity and Solvation-Site Connectivity in Ether-Based Polymer Electrolytes, DM Pesko and MA Webb and YY Jung and Q Zheng and TF Miller and GW Coates and NP Balsara, MACROMOLECULES, 49, 5244-5255 (2016). (DOI: 10.1021/acs.macromol.6b00851) abstract

Improving the Thermodynamic Stability of Aluminate Spinel Nanoparticles with Rare Earths, MM Hasan and S Dey and N Nafsin and J Mardinly and PP Dholabhai and BP Uberuaga and RHR Castro, CHEMISTRY OF MATERIALS, 28, 5163-5171 (2016). (DOI: 10.1021/acs.chemmater.6b02577) abstract

How van der Waals interactions determine the unique properties of water, T Morawietz and A Singraber and C Dellago and J Behler, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 113, 8368-8373 (2016). (DOI: 10.1073/pnas.1602375113) abstract

Flexoelectricity and the polarity of complex ferroelastic twin patterns, EKH Salje and SZ Li and M Stengel and P Gumbsch and XD Ding, PHYSICAL REVIEW B, 94, 024114 (2016). (DOI: 10.1103/PhysRevB.94.024114) abstract

Cavitation and radicals drive the sonochemical synthesis of functional polymer spheres, B Narayanan and SA Deshmukh and LK Shrestha and K Ariga and VG Pol and SKRS Sankaranarayanan, APPLIED PHYSICS LETTERS, 109, 041901 (2016). (DOI: 10.1063/1.4959885) abstract

Wetting and Spreading Behaviors of Nanodroplets: The Interplay Among Substrate Hydrophobicity, Roughness, and Surfactants, Z Li and K Liao and FY Liao and QX Xiao and F Jiang and XR Zhang and B Liu and CY Sun and GJ Chen, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 15209-15215 (2016). (DOI: 10.1021/acs.jpcc.6b04299) abstract

Communication: Relationship between solute localization and diffusion in a dynamically constrained polymer system, DM Saylor and S Jawahery and JS Silverstein and C Forrey, JOURNAL OF CHEMICAL PHYSICS, 145, 031106 (2016). (DOI: 10.1063/1.4959285) abstract

Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation, T Sanyal and MS Shell, JOURNAL OF CHEMICAL PHYSICS, 145, 034109 (2016). (DOI: 10.1063/1.4958629) abstract

Cooling rate dependence of simulated Cu64.5Zr35.5 metallic glass structure, RE Ryltsev and BA Klumov and NM Chtchelkatchev and KY Shunyaev, JOURNAL OF CHEMICAL PHYSICS, 145, 034506 (2016). (DOI: 10.1063/1.4958631) abstract

Composition dependence of the glass forming ability in binary mixtures: The role of demixing entropy, UK Nandi and A Banerjee and S Chakrabarty and SM Bhattacharyya, JOURNAL OF CHEMICAL PHYSICS, 145, 034503 (2016). (DOI: 10.1063/1.4958630) abstract

Effect of total and pair configurational entropy in determining dynamics of supercooled liquids over a range of densities, A Banerjee and MK Nandi and S Sastry and SM Bhattacharyya, JOURNAL OF CHEMICAL PHYSICS, 145, 034502 (2016). (DOI: 10.1063/1.4958627) abstract

Limited-Sample Coarse-Grained Strategy and Its Applications to Molecular Crystals: Elastic Property Prediction and Nanoindentation Simulations of 1,3,5-Trinitro-1,3,5-triazinane, J Liu and Q Zeng and YL Zhang and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 15198-15208 (2016). (DOI: 10.1021/acs.jpcc.6b04256) abstract

Deep electron and hole polarons and bipolarons in amorphous oxide, M Kaviani and J Strand and VV Afanas'ev and AL Shluger, PHYSICAL REVIEW B, 94, 020103 (2016). (DOI: 10.1103/PhysRevB.94.020103) abstract

What Determines the Ice Polymorph in Clouds?, A Hudait and V Molinero, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 8958-8967 (2016). (DOI: 10.1021/jacs.6b05227) abstract

Connecting Local Yield Stresses with Plastic Activity in Amorphous Solids, S Patinet and D Vandembroucq and ML Falk, PHYSICAL REVIEW LETTERS, 117, 045501 (2016). (DOI: 10.1103/PhysRevLett.117.045501) abstract

Effect of Polymer/Solid and Polymer/Vapor Instantaneous Interfaces on the Interfacial Structure and Dynamics of Polymer Melt Systems, S Bekele and M Tsige, LANGMUIR, 32, 7151-7158 (2016). (DOI: 10.1021/acs.langmuir.6b01554) abstract

Reactive Molecular Dynamics Simulations of the Silanization of Silica Substrates by Methoxysilanes and Hydroxysilanes, JD Deetz and Q Ngo and R Faller, LANGMUIR, 32, 7045-7055 (2016). (DOI: 10.1021/acs.langmuir.6b00934) abstract

Three-Dimensional Structure of a Simple Liquid at a Face-Centered-Cubic (001) Solid Surface Interface, LY Bao and HB Hu and J Wen and P Sepri and K Luo, SCIENTIFIC REPORTS, 6, 29786 (2016). (DOI: 10.1038/srep29786) abstract

Crossover from disordered to core-shell structures of nano-oxide Y2O3 dispersed particles in Fe, MP Higgins and CY Lu and Z Lu and L Shao and LM Wang and F Gao, APPLIED PHYSICS LETTERS, 109, 031911 (2016). (DOI: 10.1063/1.4959776) abstract

Metal-nanotube composites as radiation resistant materials, RI Gonzalez and F Valencia and J Mella and ACT van Duin and KP So and J Li and M Kiwi and EM Bringa, APPLIED PHYSICS LETTERS, 109, 033108 (2016). (DOI: 10.1063/1.4959246) abstract

Self-pinning of a nanosuspension droplet: Molecular dynamics simulations, BO Shi and EB Webb, PHYSICAL REVIEW E, 94, 012614 (2016). (DOI: 10.1103/PhysRevE.94.012614) abstract

Discrete breathers in alpha-uranium, RT Murzaev and RI Babicheva and K Zhou and EA Korznikova and SY Fomin and VI Dubinko and SV Dmitriev, EUROPEAN PHYSICAL JOURNAL B, 89, 168 (2016). (DOI: 10.1140/epjb/e2016-70142-3) abstract

Thermal conductance of carbon nanotube contacts: Molecular dynamics simulations and general description of the contact conductance, RN Salaway and LV Zhigilei, PHYSICAL REVIEW B, 94, 014308 (2016). (DOI: 10.1103/PhysRevB.94.014308) abstract

From glissile to sessile: Effect of temperature on < 110 > dislocations in perovskite materials, P Hirel and P Carrez and P Cordier, SCRIPTA MATERIALIA, 120, 67-70 (2016). (DOI: 10.1016/j.scriptamat.2016.04.001) abstract

Shock-induced time-dependent strength behavior in amorphous alloys from a microscopic view, KG Chen and YY Yu and ZG Zhang and SQ Shi, SCRIPTA MATERIALIA, 120, 62-66 (2016). (DOI: 10.1016/j.scriptamat.2016.04.020) abstract

Intrinsic correlation between elastic modulus and atomic bond stiffness in metallic glasses, W Zhao and JL Cheng and SD Feng and G Li and RP Liu, MATERIALS LETTERS, 175, 227-230 (2016). (DOI: 10.1016/j.matlet.2016.03.037) abstract

A method for distinguishing between propagons, diffusions, and locons, HR Seyf and A Henry, JOURNAL OF APPLIED PHYSICS, 120, 025101 (2016). (DOI: 10.1063/1.4955420) abstract

Toward Mesoscale Properties of Self-Assembled Monolayers of SMM on Au(111): An Integrated Ad Hoc FF and DFT Study, GF Garcia and A Lunghi and F Totti and R Sessoli, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 14774-14781 (2016). (DOI: 10.1021/acs.jpcc.6b05017) abstract

Surface Reconfiguration of Binary Lipid Vesicles via Electrostatically Induced Nanoparticle Adsorption, F Aydin and M Dutt, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 6646-6656 (2016). (DOI: 10.1021/acs.jpcb.6b02334) abstract

Electron-phonon interaction within classical molecular dynamics, A Tamm and G Samolyuk and AA Correa and M Klintenberg and A Aabloo and A Caro, PHYSICAL REVIEW B, 94, 024305 (2016). (DOI: 10.1103/PhysRevB.94.024305) abstract

Hot spot formation and chemical reaction initiation in shocked HMX crystals with nanovoids: a large-scale reactive molecular dynamics study, TT Zhou and JF Lou and YG Zhang and HJ Song and FL Huang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 17627-17645 (2016). (DOI: 10.1039/c6cp02015a) abstract

Cooling rate dependence of solidification for liquid aluminium: a large-scale molecular dynamics simulation study, ZY Hou and KJ Dong and ZA Tian and RS Liu and Z Wang and JG Wang, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 17461-17469 (2016). (DOI: 10.1039/c6cp02172g) abstract

Study of the Mechanical Behavior of Radially Grown Fivefold Twinned Nanowires on the Atomic Scale, YH Yue and Q Zhang and ZY Yang and QH Gong and L Guo, SMALL, 12, 3503-3509 (2016). (DOI: 10.1002/smll.201600038) abstract

Polymer physics of chromosome large-scale 3D organisation, AM Chiariello and C Annunziatella and S Bianco and A Esposito and M Nicodemi, SCIENTIFIC REPORTS, 6, 29775 (2016). (DOI: 10.1038/srep29775) abstract

Protein Composition Determines the Effect of Crowding on the Properties of Disordered Proteins, CM Miller and YC Kim and J Mittal, BIOPHYSICAL JOURNAL, 111, 28-37 (2016). (DOI: 10.1016/j.bpj.2016.05.033) abstract

Self-Assembly into Strands in Amphiphilic Polymer Brushes, DE Larin and AA Lazutin and EN Govorun and VV Vasilevskaya, LANGMUIR, 32, 7000-7008 (2016). (DOI: 10.1021/acs.langmuir.6b01208) abstract

Phonon wave interference in graphene and boron nitride superlattice, XK Chen and ZX Xie and WX Zhou and LM Tang and KQ Chen, APPLIED PHYSICS LETTERS, 109, 023101 (2016). (DOI: 10.1063/1.4958688) abstract

Multiscale modeling of polycrystalline graphene: A comparison of structure and defect energies of realistic samples from phase field crystal models, P Hirvonen and MM Ervasti and ZY Fan and M Jalalvand and M Seymour and SMV Allaei and N Provatas and A Harju and KR Elder and T Ala-Nissila, PHYSICAL REVIEW B, 94, 035414 (2016). (DOI: 10.1103/PhysRevB.94.035414) abstract

Exceptional Thermal Conductance across Hydrogen-Bonded Graphene/Polymer Interfaces, L Zhang and ZT Bai and L Liu, ADVANCED MATERIALS INTERFACES, 3, 1600211 (2016). (DOI: 10.1002/admi.201600211) abstract

Controlled 3D Carbon Nanotube Structures by Plasma Welding, S Ozden and G Brunetto and NS Karthiselva and DS Galvao and A Roy and SR Bakshi and CS Tiwary and PM Ajayan, ADVANCED MATERIALS INTERFACES, 3, 1500755 (2016). (DOI: 10.1002/admi.201500755) abstract

Blocking Phonon Transport by Structural Resonances in Alloy-Based Nanophononic Metamaterials Leads to Ultralow Thermal Conductivity, SY Xiong and K Saaskilahti and YA Kosevich and HX Han and D Donadio and S Volz, PHYSICAL REVIEW LETTERS, 117, 025503 (2016). (DOI: 10.1103/PhysRevLett.117.025503) abstract

Transformation between divacancy defects induced by an energy pulse in graphene, J Xia and XY Liu and W Zhou and FC Wang and HA Wu, NANOTECHNOLOGY, 27, 274004 (2016). (DOI: 10.1088/0957-4484/27/27/274004) abstract

Strength and stability analysis of a single-walled black phosphorus tube under axial compression, K Cai and J Wan and N Wei and QH Qin, NANOTECHNOLOGY, 27, 275701 (2016). (DOI: 10.1088/0957-4484/27/27/275701) abstract

Mechanical Response of Aluminosilicate Nanotubes under Compression, RI Gonzalez and J Rogan and EM Bringa and JA Valdivia, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 14428-14434 (2016). (DOI: 10.1021/acs.jpcc.6b04564) abstract

Breakdown of Fast Mass Transport of Methane through Calcite Nanopores, S Wang and QH Feng and F Javadpour and YB Yang, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 14260-14269 (2016). (DOI: 10.1021/acs.jpcc.6b05511) abstract

Improved Hill-Sauer Force Field for Accurate Description of Pores in 8-Ring Zeolites, SE Boulfelfel and PI Ravikovitch and L Koziol and DS Sholl, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 14140-14148 (2016). (DOI: 10.1021/acs.jpcc.6b03674) abstract

Mechanism of 1,12-Dicarba-closo-dodecaborane Mobility on Gold Substrate as a Nanocar Wheel, SMH Lavasani and HN Pishkenari and A Meghdari, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 14048-14058 (2016). (DOI: 10.1021/acs.jpcc.6b02201) abstract

Anisotropy Enhancement of Thermal Energy Transport in Supported Black Phosphorene, JG Chen and SD Chen and Y Gao, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 2518-2523 (2016). (DOI: 10.1021/acs.jpclett.6b00858) abstract

Charged Nanoparticle Attraction in Multivalent Salt Solution: A Classical-Fluids Density Functional Theory and Molecular Dynamics Study, KM Salerno and AL Frischknecht and MJ Stevens, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 5927-5937 (2016). (DOI: 10.1021/acs.jpcb.6b01392) abstract

Alkane-Metal Interfacial Structure and Elastic Properties by Molecular Dynamics Simulation, K Sebeck and C Shao and J Kieffer, ACS APPLIED MATERIALS & INTERFACES, 8, 16885-16896 (2016). (DOI: 10.1021/acsami.6b01665) abstract

Neural Network and ReaxFF Comparison for Au Properties, JR Boes and MC Groenenboom and JA Keith and JR Kitchin, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 116, 979-987 (2016). (DOI: 10.1002/qua.25115) abstract

Thermal transport in porous Si nanowires from approach-to-equilibrium molecular dynamics calculations, X Cartoixa and R Dettori and C Melis and L Colombo and R Rurali, APPLIED PHYSICS LETTERS, 109, 013107 (2016). (DOI: 10.1063/1.4955038) abstract

Kinetics of Chain Exchange between Diblock Copolymer Micelles, A Prhashanna and SA Khan and SB Chen, MACROMOLECULAR THEORY AND SIMULATIONS, 25, 383-391 (2016). (DOI: 10.1002/mats.201600016) abstract

Research on Interface Structure During Nanowelding with Molecular Dynamics and Experimental Method, X Liu and YR Wang and Y Zhao and SM Wang and W Liu and YF Zhang, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 16, 7551-7556 (2016). (DOI: 10.1166/jnn.2016.12704) abstract

Equilibrium diamond-like carbon nanostructures with cubic anisotropy: Elastic properties, DS Lisovenko and JA Baimova and LK Rysaeva and VA Gorodtsov and AI Rudskoy and SV Dmitriev, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 253, 1295-1302 (2016). (DOI: 10.1002/pssb.201600049) abstract

Negative Poisson's ratio in cubic materials along principal directions, DT Ho and SD Park and SY Kwon and TS Han and SY Kim, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 253, 1288-1294 (2016). (DOI: 10.1002/pssb.201600017) abstract

Molecular dynamics simulation of nanoscale surface diffusion of heterogeneous adatoms clusters, M Imran and F Hussain and M Rashid and M Ismail and H Ullah and YQ Cai and MA Javid and E Ahmad and SA Ahmad, CHINESE PHYSICS B, 25, 076601 (2016). (DOI: 10.1088/1674-1056/25/7/076601) abstract

Understanding the shape effect on the plasmonic response of small ligand coated nanoparticles, X Chen and L Jensen, JOURNAL OF OPTICS, 18, 074009 (2016). (DOI: 10.1088/2040-8978/18/7/074009) abstract

Transient effects of drying creep in nanoporous solids: understanding the effects of nanoscale energy barriers, R Sinko and M Vandamme and ZP Bazant and S Keten, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 472, 20160490 (2016). (DOI: 10.1098/rspa.2016.0490) abstract

Molecular Dynamics Study on the Effect of Temperature on Deformation Mechanism of Magnesium Nanopillars with Square Cross-Sections, S Xu and YF Guo, NANOSCIENCE AND NANOTECHNOLOGY LETTERS, 8, 603-606 (2016). (DOI: 10.1166/nnl.2016.2221) abstract

Linking dynamical heterogeneity to static amorphous order, P Charbonneau and E Dyer and J Lee and S Yaida, JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT, 074004 (2016). (DOI: 10.1088/1742-5468/2016/07/074004) abstract

Non-equilibrium molecular dynamics simulation of gas flow in organic nanochannels, M Kazemi and A Takbiri-Borujeni, JOURNAL OF NATURAL GAS SCIENCE AND ENGINEERING, 33, 1087-1094 (2016). (DOI: 10.1016/j.jngse.2016.05.068) abstract

Overcoming the minimum image constraint using the closest point search, DM Rogers, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 68, 197-205 (2016). (DOI: 10.1016/j.jmgm.2016.07.004) abstract

Thermo-mechanical properties of boron nitride nanoribbons: A molecular dynamics simulation study, SJ Mandizadeh and EK Goharshadi and G Akhlamadi, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 68, 1-13 (2016). (DOI: 10.1016/j.jmgm.2016.05.008) abstract

Dislocation Nucleation on Grain Boundaries: Low Angle Twist and Asymmetric Tilt Boundaries, E Guleryuz and SD Mesarovic, CRYSTALS, 6, 77 (2016). (DOI: 10.3390/cryst6070077) abstract

Thermal transport across symmetric tilt grain boundaries in beta-SiC: Effect of dopants and temperature, N Goel and EB Webb and JM Rickman and A Oztekin and S Neti, AIP ADVANCES, 6, 075101 (2016). (DOI: 10.1063/1.4955431) abstract

Modeling wall effects in a micro-scale shock tube using hybrid MD-DSMC algorithm, DS Watvisave and BP Puranik and UV Bhandarkar, SHOCK WAVES, 26, 477-489 (2016). (DOI: 10.1007/s00193-015-0578-z) abstract

Influence of Chain Stiffness, Grafting Density and Normal Load on the Tribological and Structural Behavior of Polymer Brushes: A Nonequilibrium-Molecular-Dynamics Study, MK Singh and P Ilg and RM Espinosa-Marzal and ND Spencer and M Kroger, POLYMERS, 8, 254 (2016). (DOI: 10.3390/polym8070254) abstract

A Simple Analytical Model for Predicting the Collapsed State of Self- Attractive Semiflexible Polymers, WJ Huang and M Huang and Q Lei and RG Larson, POLYMERS, 8, 264 (2016). (DOI: 10.3390/polym8070264) abstract

The crucial effect of early-stage gelation on the mechanical properties of cement hydrates, K Ioannidou and M Kanduc and LN Li and D Frenkel and J Dobnikar and E Del Gado, Nature Communications, 7, 12106 (2016). (DOI: 10.1038/ncomms12106) abstract

Petascale Simulations of the Morphology and the Molecular Interface of Bulk Heterojunctions, JMY Carrillo and Z Seibers and R Kumar and MA Matheson and JR Ankner and M Goswami and K Bhaskaran-Nair and WA Shelton and BG Sumpter and SM Kilbey, ACS NANO, 10, 7008-7022 (2016). (DOI: 10.1021/acsnano.6b03009) abstract

Mechanistic Origin of the Ultrastrong Adhesion between Graphene and a-SiO2: Beyond van der Waals, S Kumar and D Parks and K Kamrin, ACS NANO, 10, 6552-6562 (2016). (DOI: 10.1021/acsnano.6b00382) abstract

Surface-Induced Phase of Tyrian Purple (6,6 '-Dibromoindigo): Thin Film Formation and Stability, M Truger and OM Roscioni and C Rothel and D Kriegner and C Simbrunner and R Ahmed and ED Glowacki and J Simbrunner and I Salzmann and AM Coclite and AOF Jones and R Resel, CRYSTAL GROWTH & DESIGN, 16, 3647-3655 (2016). (DOI: 10.1021/acs.cgd.6b00104) abstract

Thermo-mechanical effects in Majorana type quantum devices, AWJ Gielen and FOV Mackenzie, MICROELECTRONICS RELIABILITY, 62, 50-57 (2016). (DOI: 10.1016/j.microrel.2016.03.019) abstract

Brittle-to-Ductile Transition in Metallic Glass Nanowires, D Sopu and A Foroughi and M Stoica and J Eckert, NANO LETTERS, 16, 4467-4471 (2016). (DOI: 10.1021/acs.nanolett.6b01636) abstract

Optimization of the Thermoelectric Figure of Merit in Crystalline C-60 with Intercalation Chemistry, JY Kim and JC Grossman, NANO LETTERS, 16, 4203-4209 (2016). (DOI: 10.1021/acs.nanolett.6b01073) abstract

Large-scale molecular dynamics simulations of TiN/TiN(001) epitaxial film growth, D Edstrom and DG Sangiovanni and L Hultman and I Petrov and JE Greene and V Chirita, JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A, 34, 041509 (2016). (DOI: 10.1116/1.4953404) abstract

Multiscale diffusion method for simulations of long-time defect evolution with application to dislocation climb, KL Baker and WA Curtin, JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 92, 297-312 (2016). (DOI: 10.1016/j.jmps.2016.04.006) abstract

The relationship between the formation of clusters containing tetrahedral molecules and the dynamic and thermodynamic anomalies of cooled TIP4P/2005 water, LV Sang, JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 69, 40-44 (2016). (DOI: 10.3938/jkps.69.40) abstract

Delayed yield in colloidal gels: Creep, flow, and re-entrant solid regimes, BJ Landrum and WB Russel and RN Zia, JOURNAL OF RHEOLOGY, 60, 783-807 (2016). (DOI: 10.1122/1.4954640) abstract

Yielding in a strongly aggregated colloidal gel. Part I: 2D simulations, S Roy and MS Tirumkudulu, JOURNAL OF RHEOLOGY, 60, 559-574 (2016). (DOI: 10.1122/1.4948324) abstract

Nonlocal damage modelling in clay/epoxy nanocomposites using a multiscale approach, M Silani and H Talebi and AM Hamouda and T Rabczuk, JOURNAL OF COMPUTATIONAL SCIENCE, 15, 18-23 (2016). (DOI: 10.1016/j.jocs.2015.11.007) abstract

Optical Properties of Gold Nanoclusters Functionalized with a Small Organic Compound: Modeling by an Integrated Quantum-Classical Approach, X Li and V Carravetta and C Li and S Monti and Z Rinkevicius and H Aring;gren, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 3325-3339 (2016). (DOI: 10.1021/acs.jctc.6b00283) abstract

Shape and scale dependent diffusivity of colloidal nanoclusters and aggregates, MMT Alcanzare and STT Ollila and V Thakore and AM Laganapan and A Videcoq and M Cerbelaud and R Ferrando and T Ala-Nissila, EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS, 225, 729-739 (2016). (DOI: 10.1140/epjst/e2015-50263-y) abstract

Formation of H-2-He substellar bodies in cold conditions Gravitational stability of binary mixtures in a phase transition, A Fuglistaler and D Pfenniger, ASTRONOMY & ASTROPHYSICS, 591, A100 (2016). (DOI: 10.1051/0004-6361/201526975) abstract

Stabilization of MgAl2O4 spinel surfaces via doping, MM Hasan and PP Dholabhai and RHR Castro and BP Uberuaga, SURFACE SCIENCE, 649, 138-145 (2016). (DOI: 10.1016/j.susc.2016.01.028) abstract

N and Ti adatom dynamics on stoichiometric polar TiN(111) surfaces, DG Sangiovanni and F Tasnadi and L Hultman and I Petrov and JE Greene and V Chirita, SURFACE SCIENCE, 649, 72-79 (2016). (DOI: 10.1016/j.susc.2016.01.031) abstract

Influences of Zr, Ce and Ba fission products on the surface properties of UO2: Atomistic simulations, HX Xiao and CS Long and XF Tian and HS Chen, SURFACE SCIENCE, 649, 1-6 (2016). (DOI: 10.1016/j.susc.2016.01.014) abstract

Dislocation Nucleation in Nickel-Graphene Nanocomposites Under Mode I Loading, SE Muller and AK Nair, JOM, 68, 1909-1914 (2016). (DOI: 10.1007/s11837-016-1941-y) abstract

Benchmarking the penetration-resistance efficiency of multilayer graphene sheets due to spacing the graphene layers, S Sadeghzadeh, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 122, 655 (2016). (DOI: 10.1007/s00339-016-0186-5) abstract

Nanoscale mechanical tailoring of interfaces using self-assembled monolayers, AP Awasthi and ME Grady and IH Kim and NR Sottos and PH Geubelle, MECHANICS OF MATERIALS, 98, 71-80 (2016). (DOI: 10.1016/j.mechmat.2016.04.003) abstract

Diffusion as a function of guest molecule length and functionalization in flexible metal-organic frameworks, B Zheng and LL Wang and L Du and Y Pan and Z Lai and KW Huang and HL Du, MATERIALS HORIZONS, 3, 355-361 (2016). (DOI: 10.1039/c6mh00047a) abstract

When twins collide: Twin junctions in nanocrystalline nickel, SL Thomas and AH King and DJ Srolovitz, ACTA MATERIALIA, 113, 301-310 (2016). (DOI: 10.1016/j.actamat.2016.04.030) abstract

Interfaces and interphases in nanoglasses: Surface segregation effects and their implications on structural properties, O Adjaoud and K Albe, ACTA MATERIALIA, 113, 284-292 (2016). (DOI: 10.1016/j.actamat.2016.05.002) abstract

Manipulating dislocation nucleation and shear resistance of bimetal interfaces by atomic steps, RF Zhang and IJ Beyerlein and SJ Zheng and SH Zhang and A Stukowski and TC Germann, ACTA MATERIALIA, 113, 194-205 (2016). (DOI: 10.1016/j.actamat.2016.05.015) abstract

Boundary scattering effect on the thermal conductivity of nanowires, YG Zhou and YG Yao and M Hu, SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 31, 074004 (2016). (DOI: 10.1088/0268-1242/31/7/074004) abstract

Molecular Dynamics Simulation of the Evolution of Interfacial Dislocation Network and Stress Distribution of a Ni-Based Single-Crystal Superalloy, YL Li and WP Wu and ZG Ruan, ACTA METALLURGICA SINICA- ENGLISH LETTERS, 29, 689-696 (2016). (DOI: 10.1007/s40195-016-0420-3) abstract

Polymer nanofilms with enhanced microporosity by interfacial polymerization, MF Jimenez-Solomon and QL Song and KE Jelfs and M Munoz-Ibanez and AG Livingston, NATURE MATERIALS, 15, 760-+ (2016). (DOI: 10.1038/NMAT4638) abstract

Molecular dynamics study of the behavior of nitromethanes enclosed inside carbon nanotube containers, SW Bae and SG Cho, JOURNAL OF MOLECULAR MODELING, 22, 147 (2016). (DOI: 10.1007/s00894-016-3013-1) abstract

Thermoelectric transport in graphene/h-BN/graphene heterostructures: A computational study, R D'Souza and S Mukherjee, PHYSICA E-LOW- DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 81, 96-101 (2016). (DOI: 10.1016/j.physe.2016.03.006) abstract

Mesh refinement schemes for the concurrent atomistic-continuum method, SZ Xu and LM Xiong and Q Deng and DL McDowell, INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES, 90, 144-152 (2016). (DOI: 10.1016/j.ijsolstr.2016.03.030) abstract

Efficient parallelization of analytic bond-order potentials for large- scale atomistic simulations, C Teijeiro and T Hammerschmidt and R Drautz and G Sutmann, COMPUTER PHYSICS COMMUNICATIONS, 204, 64-73 (2016). (DOI: 10.1016/j.cpc.2016.03.008) abstract

Computational and experimental approaches for investigating nanoparticle-based drug delivery systems, M Ramezanpour and SSW Leung and KH Delgado-Magnero and BYM Bashe and J Thewalt and DP Tieleman, BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES, 1858, 1688-1709 (2016). (DOI: 10.1016/j.bbamem.2016.02.028) abstract

Effect of environmental hydrogen atoms on the tribological behaviors of diamond-like carbon films, LC Bai and N Srikanth and H Wu and F Liu and B Liu and K Zhou, TRIBOLOGY INTERNATIONAL, 99, 258-266 (2016). (DOI: 10.1016/j.triboint.2016.03.037) abstract

Pressure and temperature dependence of the oxygen self-diffusion activation volume in UO2 by a thermodynamical model, NV Sarlis and ES Skordas, SOLID STATE IONICS, 290, 121-123 (2016). (DOI: 10.1016/j.ssi.2016.04.016) abstract

Rheology of granular materials with size distributions across dense- flow regimes, YL Gu and A Ozel and S Sundaresan, POWDER TECHNOLOGY, 295, 322-329 (2016). (DOI: 10.1016/j.powtec.2016.03.035) abstract

Molecular dynamics study of radiation damage and microstructure evolution of zigzag single-walled carbon nanotubes under carbon ion incidence, H Li and XB Tang and FD Chen and H Huang and J Liu and D Chen, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 378, 31-37 (2016). (DOI: 10.1016/j.nimb.2016.04.043) abstract

Revisiting silica with ReaxFF: Towards improved predictions of glass structure and properties via reactive molecular dynamics, YT Yu and B Wang and MY Wang and G Sant and M Bauchy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 443, 148-154 (2016). (DOI: 10.1016/j.jnoncrysol.2016.03.026) abstract

Molecular dynamics study of atomic-level structure in monatomic metallic glass, S Trady and M Mazroui and A Hasnaoui and K Saadouni, JOURNAL OF NON-CRYSTALLINE SOLIDS, 443, 136-142 (2016). (DOI: 10.1016/j.jnoncrysol.2016.04.004) abstract

Investigation on tensile behaviors of diamond-like carbon films, LC Bai and N Srikanth and H Wu and Y Liu and B Liu and K Zhou, JOURNAL OF NON-CRYSTALLINE SOLIDS, 443, 8-16 (2016). (DOI: 10.1016/j.jnoncrysol.2016.03.025) abstract

Stability of Cu-Nb layered nanocomposite from chemical bonding, U Saikia and MB Sahariah and R Pandey, CHEMICAL PHYSICS LETTERS, 655, 59-65 (2016). (DOI: 10.1016/j.cplett.2016.05.022) abstract

Classical molecular dynamics simulations of crystal lattices with truncated Taylor series-based interatomic potentials, S Kshirsagar and KK Mandadapu and P Papadopoulos, COMPUTATIONAL MATERIALS SCIENCE, 120, 127-134 (2016). (DOI: 10.1016/j.commatsci.2016.03.032) abstract

Atomistic simulation of mechanical properties and crack propagation of irradiated nickel, L Ma and SF Xiao and HQ Deng and WY Hu, COMPUTATIONAL MATERIALS SCIENCE, 120, 21-28 (2016). (DOI: 10.1016/j.commatsci.2016.04.015) abstract

A criterion for the normal properties of graphene/polymer interface, ZS Yuan and ZX Lu and ZY Yang and J Sun and F Xie, COMPUTATIONAL MATERIALS SCIENCE, 120, 13-20 (2016). (DOI: 10.1016/j.commatsci.2016.04.006) abstract

Development of a second-nearest-neighbor modified embedded atom method potential for silicon-phosphorus binary system, B Liu and H Zhang and JY Tao and ZR Liu and X Chen and YA Zhang, COMPUTATIONAL MATERIALS SCIENCE, 120, 1-12 (2016). (DOI: 10.1016/j.commatsci.2016.04.002) abstract

Asymmetric self-diffusion with orientation-dependence of water molecule in finite timescale, X Wei and N Sheng and RZ Wan and GH Hu and HP Fang, SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 59, 670511 (2016). (DOI: 10.1007/s11433-015-0479-x) abstract

Effect of alkyl functionalization on thermal conductivity of graphene oxide nanosheets: a molecular dynamics study, AH Aref and H Erfan-Niya and AA Entezami, JOURNAL OF MATERIALS SCIENCE, 51, 6824-6835 (2016). (DOI: 10.1007/s10853-016-9970-z) abstract

Exploration of the mechanisms of temperature-dependent grain boundary mobility: search for the common origin of ultrafast grain boundary motion, CJ O'Brien and SM Foiles, JOURNAL OF MATERIALS SCIENCE, 51, 6607-6623 (2016). (DOI: 10.1007/s10853-016-9944-1) abstract

Investigation of methane adsorption and its effect on gas transport in shale matrix through microscale and mesoscale simulations, ZZ Li and T Min and QJ Kang and YL He and WQ Tao, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 98, 675-686 (2016). (DOI: 10.1016/j.ijheatmasstransfer.2016.03.039) abstract

A simple model for solute-solvent separation through nanopores based on core-softened potentials, CKB de Vasconcelos and RJC Batista and MD Regis and TM Manhabosco and AB de Oliveira, PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 453, 184-193 (2016). (DOI: 10.1016/j.physa.2016.02.035) abstract

Shock response of Cu/graphene nanolayered composites, XJ Long and B Li and L Wang and JY Huang and J Zhu and SN Luo, CARBON, 103, 457-463 (2016). (DOI: 10.1016/j.carbon.2016.03.039) abstract

Amorphized graphene: A stiff material with low thermal conductivity, B Mortazavi and ZY Fan and LFC Pereira and A Harju and T Rabczuk, CARBON, 103, 318-326 (2016). (DOI: 10.1016/j.carbon.2016.03.007) abstract

Energy dissipation capability and impact response of carbon nanotube buckypaper: A coarse-grained molecular dynamics study, H Chen and LY Zhang and JB Chen and M Becton and XQ Wang and H Nie, CARBON, 103, 242-254 (2016). (DOI: 10.1016/j.carbon.2016.03.020) abstract

Effect of geometrical defects on the tensile properties of graphene, YP Ren and GX Cao, CARBON, 103, 125-133 (2016). (DOI: 10.1016/j.carbon.2016.03.017) abstract

Effect of structural anisotropy and pore-network accessibility on fluid transport in nanoporous Ti3SiC2 carbide-derived carbon, AH Farmahini and SK Bhatia, CARBON, 103, 16-27 (2016). (DOI: 10.1016/j.carbon.2016.02.093) abstract

Describing the Diverse Geometries of Gold from Nanoclusters to Bulk-A First-Principles-Based Hybrid Bond-Order Potential, B Narayanan and A Kinaci and FG Sen and MJ Davis and SK Gray and MKY Chan and SKRS Sankaranarayanan, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 13787-13800 (2016). (DOI: 10.1021/acs.jpcc.6b02934) abstract

Libra: An Open-Source "Methodology Discovery" Library for Quantum and Classical Dynamics Simulations, AV Akimov, JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 1626-1649 (2016). (DOI: 10.1002/jcc.24367) abstract

How the toughness in metallic glasses depends on topological and chemical heterogeneity, Q An and K Samwer and MD Demetriou and MC Floyd and DO Duggins and WL Johnson and WA Goddard, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 113, 7053-7058 (2016). (DOI: 10.1073/pnas.1607506113) abstract

Hierarchical structures of amorphous solids characterized by persistent homology, Y Hiraoka and T Nakamura and A Hirata and EG Escolar and K Matsue and Y Nishiura, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 113, 7035-7040 (2016). (DOI: 10.1073/pnas.1520877113) abstract

How Local Flexibility Affects Knot Positioning in Ring Polymers, E Orlandini and M Baiesi and F Zonta, MACROMOLECULES, 49, 4656-4662 (2016). (DOI: 10.1021/acs.macromol.6b00712) abstract

Effective interactions between nanoparticles: Creating temperature- independent solvation environments for self-assembly, HOS Yadav and G Shrivastav and M Agarwal and C Chakravarty, JOURNAL OF CHEMICAL PHYSICS, 144, 244901 (2016). (DOI: 10.1063/1.4954325) abstract

Striped gold nanoparticles: New insights from molecular dynamics simulations, V Velachi and D Bhandary and JK Singh and MNDS Cordeiro, JOURNAL OF CHEMICAL PHYSICS, 144, 244710 (2016). (DOI: 10.1063/1.4954980) abstract

Accelerating ring-polymer molecular dynamics with parallel-replica dynamics, CY Lu and D Perez and AF Voter, JOURNAL OF CHEMICAL PHYSICS, 144, 244109 (2016). (DOI: 10.1063/1.4954311) abstract

Bond breaking in epoxy systems: A combined QM/MM approach, SA Barr and GS Kedziora and AM Ecker and JC Moller and RJ Berry and TD Breitzman, JOURNAL OF CHEMICAL PHYSICS, 144, 244904 (2016). (DOI: 10.1063/1.4954507) abstract

Lithium concentration dependent structure and mechanics of amorphous silicon, HS Sitinamaluwa and MC Wang and G Will and W Senadeera and S Zhang and C Yan, JOURNAL OF APPLIED PHYSICS, 119, 245103 (2016). (DOI: 10.1063/1.4954683) abstract

Evaluation of copper, aluminum, and nickel interatomic potentials on predicting the elastic properties, SM Rassoulinejad-Mousavi and YJ Mao and YW Zhang, JOURNAL OF APPLIED PHYSICS, 119, 244304 (2016). (DOI: 10.1063/1.4953676) abstract

Atomistically derived cohesive zone model of intergranular fracture in polycrystalline graphene, L Guin and JL Raphanel and JW Kysar, JOURNAL OF APPLIED PHYSICS, 119, 245107 (2016). (DOI: 10.1063/1.4954682) abstract

Thermal transport size effects in silicon membranes featuring nanopillars as local resonators, H Honarvar and L Yang and MI Hussein, APPLIED PHYSICS LETTERS, 108, 263101 (2016). (DOI: 10.1063/1.4954739) abstract

Nucleation of plasticity in nanoparticle collisions, EN Millan and DR Tramontina and HM Urbassek and EM Bringa, PHYSICAL REVIEW E, 93, 063004 (2016). (DOI: 10.1103/PhysRevE.93.063004) abstract

Free energy of solvation and Henry's law solubility constants for mono-, di- and tri-ethylene glycol in water and methane, R Olsen and B Kvamme and T Kuznetsova, FLUID PHASE EQUILIBRIA, 418, 152-159 (2016). (DOI: 10.1016/j.fluid.2015.10.019) abstract

A Weeks-Chandler-Andersen based potential fitting procedure for molecular dynamics simulations of the calcite-water interface, S Sjoblom and B Kvamme and T Kuznetsova, FLUID PHASE EQUILIBRIA, 418, 62-73 (2016). (DOI: 10.1016/j.fluid.2015.09.001) abstract

Continuous melting through a hexatic phase in confined bilayer water, J Zubeltzu and F Corsetti and MV Fernandez-Serra and E Artacho, PHYSICAL REVIEW E, 93, 062137 (2016). (DOI: 10.1103/PhysRevE.93.062137) abstract

Influence of dipolar interactions on the magnetic susceptibility spectra of ferrofluids, JO Sindt and PJ Camp and SS Kantorovich and EA Elfimova and AO Ivanov, PHYSICAL REVIEW E, 93, 063117 (2016). (DOI: 10.1103/PhysRevE.93.063117) abstract

Modeling of Forced Desorption Processes in a Regenerable Graphene Sorbent for Elemental Mercury Capture, AY Galashev, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 13263-13274 (2016). (DOI: 10.1021/acs.jpcc.6b02826) abstract

Adsorption of Protein on a Au Surface Studied by All-Atom Atomistic Simulations, AR Wei and C Deng, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 13103-13112 (2016). (DOI: 10.1021/acs.jpcc.6b03523) abstract

Investigating Grain Boundary Structures and Energetics of Rutile with Reactive Molecular Dynamics, PJ Shamberger and JL Wohlwend and AK Roy and AA Voevodin, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 13049-13062 (2016). (DOI: 10.1021/acs.jpcc.6b02695) abstract

Neutron Scattering of Residual Hydrogen in 1,4-Dioxane-d(8) Liquid: Understanding Measurements with Molecular Dynamics Simulations, VF de Almeida and HJ Liu and KW Herwig and MK Kidder, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 5455-5469 (2016). (DOI: 10.1021/acs.jpcb.6b00872) abstract

Atomistic simulation of frictional anisotropy on quasicrystal approximant surfaces, ZJ Ye and A Martini and P Thiel and HH Lovelady and K McLaughlin and DA Rabson, PHYSICAL REVIEW B, 93, 235438 (2016). (DOI: 10.1103/PhysRevB.93.235438) abstract

Molecular Dynamics Simulations of Aldol Condensation Catalyzed by Alkylamine-Functionalized Crystalline Silica Surfaces, KC Kim and EG Moschetta and CW Jones and SS Jang, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 7664-7672 (2016). (DOI: 10.1021/jacs.6b03309) abstract

Critical role of morphology on the dielectric constant of semicrystalline polyolefins, M Misra and A Mannodi-Kanakkithodi and TC Chung and R Ramprasad and SK Kumar, JOURNAL OF CHEMICAL PHYSICS, 144, 234905 (2016). (DOI: 10.1063/1.4953182) abstract

Relationship between the line of density anomaly and the lines of melting, crystallization, cavitation, and liquid spinodal in coarse- grained water models, JB Lu and C Chakravarty and V Molinero, JOURNAL OF CHEMICAL PHYSICS, 144, 234507 (2016). (DOI: 10.1063/1.4953854) abstract

Evolution of shear banding flows in metallic glasses characterized by molecular dynamics, L Yao and YW Luan, JOURNAL OF APPLIED PHYSICS, 119, 234303 (2016). (DOI: 10.1063/1.4953816) abstract

Strain engineering for mechanical properties in graphene nanoribbons revisited: The warping edge effect, JW Jiang, JOURNAL OF APPLIED PHYSICS, 119, 234301 (2016). (DOI: 10.1063/1.4954019) abstract

Effect of crystalline/amorphous interfaces on thermal transport across confined thin films and superlattices, A Giri and JL Braun and PE Hopkins, JOURNAL OF APPLIED PHYSICS, 119, 235305 (2016). (DOI: 10.1063/1.4953683) abstract

Protein-Mineral Interactions: Molecular Dynamics Simulations Capture Importance of Variations in Mineral Surface Composition and Structure, A Andersen and PN Reardon and SS Chacon and NP Qafoku and NM Washton and M Kleber, LANGMUIR, 32, 6194-6209 (2016). (DOI: 10.1021/acs.langmuir.6b01198) abstract

Structural properties of Al and TiAl3 metallic glasses: An embedded atom method study, M Tahiri and S Trady and A Hasnaoui and M Mazroui and K Saadouni and K Sbiaai, MODERN PHYSICS LETTERS B, 30, 1650170 (2016). (DOI: 10.1142/SO217984916501700) abstract

The kinetic origin of delayed yielding in metallic glasses, YF Ye and XD Liu and S Wang and J Fan and CT Liu and Y Yang, APPLIED PHYSICS LETTERS, 108, 251901 (2016). (DOI: 10.1063/1.4954376) abstract

Improved oil recovery in nanopores: NanoIOR, JM de Almeida and CR Miranda, SCIENTIFIC REPORTS, 6, 28128 (2016). (DOI: 10.1038/srep28128) abstract

Elastic moduli and vibrational modes in jammed particulate packings, H Mizuno and K Saitoh and LE Silbert, PHYSICAL REVIEW E, 93, 062905 (2016). (DOI: 10.1103/PhysRevE.93.062905) abstract

Size-Dependent Thermal Behaviors of 5-Fold Twinned Silver Nanowires: A Computational Study, HL Chen and SP Ju and SL Wang and CT Pan and CW Huang, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 12840-12849 (2016). (DOI: 10.1021/acs.jpcc.6b02412) abstract

Jumping Diffusion of Water Intercalated in Layered Double Hydroxides, M Chen and W Shen and XC Lu and R Zhu and HP He and JX Zhu, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 12924-12931 (2016). (DOI: 10.1021/acs.jpcc.6b04001) abstract

Uncertainties in the Capillary Filling of Heterogeneous Water Nanochannels, F Ramazani and F Ebrahimi, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 12871-12878 (2016). (DOI: 10.1021/acs.jpcc.6b03182) abstract

Molecular Dynamics Simulations of Carbon Dioxide, Methane, and Their Mixture in Montmorillonite Clay Hydrates, A Kadoura and AKN Nair and SY Sun, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 12517-12529 (2016). (DOI: 10.1021/acs.jpcc.6b02748) abstract

Shockwave Energy Dissipation in Metal-Organic Framework MOF-5, K Banlusan and A Strachan, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 12463-12471 (2016). (DOI: 10.1021/acs.jpcc.6b02283) abstract

Cation and Water Structure, Dynamics, and Energetics in Smectite Clays: A Molecular Dynamics Study of Ca-Hectorite, N Loganathan and AO Yazaydin and GM Bowers and AG Kalinichev and RJ Kirkpatrick, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 12429-12439 (2016). (DOI: 10.1021/acs.jpcc.6b00230) abstract

Insights into Bulk Electrolyte Effects on the Operative Voltage of Electrochemical Double-Layer Capacitors, P Ray and S Dohm and T Husch and C Schutter and KA Persson and A Balducci and B Kirchner and M Korth, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 12325-12336 (2016). (DOI: 10.1021/acs.jpcc.6b00891) abstract

Ab Initio Molecular Dynamics Simulations of an Excess Proton in a Triethylene Glycol-Water Solution: Solvation Structure, Mechanism, and Kinetics, MT McDonnell and HX Xu and DJ Keffer, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 5223-5242 (2016). (DOI: 10.1021/acs.jpcb.6b02445) abstract

Nanostructural control of methane release in kerogen and its implications to wellbore production decline, TA Ho and LJ Criscenti and YF Wang, SCIENTIFIC REPORTS, 6, 28053 (2016). (DOI: 10.1038/srep28053) abstract

A ReaxFF molecular dynamics study on the mechanism of organic sulfur transformation in the hydropyrolysis process of lignite, YH Liang and F Wang and H Zhang and JP Wang and YY Li and GY Li, FUEL PROCESSING TECHNOLOGY, 147, 32-40 (2016). (DOI: 10.1016/j.fuproc.2015.09.007) abstract

Interdiffusion cross crystal-amorphous interface: An atomistic simulation, YY Zhu and GL Liao and TL Shi and ZR Tang and M Li, ACTA MATERIALIA, 112, 378-389 (2016). (DOI: 10.1016/j.actamat.2016.04.032) abstract

The initial stage of surface modification of magnesium alloys by high intensity pulse ions beam, P Li and ZH Liu and ZP Zhang, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 377, 30-36 (2016). (DOI: 10.1016/j.nimb.2016.04.010) abstract

Molecular dynamics study of brittle fracture in epoxy-based thermoset polymer, B Koo and N Subramanian and A Chattopadhyay, COMPOSITES PART B-ENGINEERING, 95, 433-439 (2016). (DOI: 10.1016/j.compositesb.2016.04.012) abstract

Multiresolution molecular mechanics: Adaptive analysis, E Biyikli and AC To, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 305, 682-702 (2016). (DOI: 10.1016/j.cma.2016.02.038) abstract

Coupling a reactive potential with a harmonic approximation for atomistic simulations of material failure, IG Tejada and L Brochard and T Lelievre and G Stoltz and F Legoll and E Cances, COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 305, 422-440 (2016). (DOI: 10.1016/j.cma.2016.03.011) abstract

The wetting properties of Li droplet on Cu surfaces: A molecular dynamics study, X Chen and XG Sun and HQ Deng and SF Xiao and XL Gan and XF Li and WY Hu, COMPUTATIONAL MATERIALS SCIENCE, 119, 114-119 (2016). (DOI: 10.1016/j.commatsci.2016.03.045) abstract

Interplay of dislocation-based plasticity and phase transformation during Si nanoindentation, ZB Zhang and A Stukowski and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 119, 82-89 (2016). (DOI: 10.1016/j.commatsci.2016.03.039) abstract

Viscoelastic properties of randomly entangled carbon nanotube networks under cyclic tension loading, C Wang and SH Chen, COMPUTATIONAL MATERIALS SCIENCE, 119, 46-51 (2016). (DOI: 10.1016/j.commatsci.2016.03.037) abstract

Compaction and plasticity in nanofoams induced by shock waves: A molecular dynamics study, N Gunkelmann and Y Rosandi and CJ Ruestes and EM Bringa and HM Urbassek, COMPUTATIONAL MATERIALS SCIENCE, 119, 27-32 (2016). (DOI: 10.1016/j.commatsci.2016.03.035) abstract

Dynamical crossover in supercritical core-softened fluids, EA Gaiduk and YD Fomin and VN Ryzhov and EN Tsiok and VV Brazhkin, FLUID PHASE EQUILIBRIA, 417, 237-241 (2016). (DOI: 10.1016/j.fluid.2016.02.046) abstract

Predicting the Self-Assembly of Superparamagnetic Colloids under Magnetic Fields, J Faraudo and JS Andreu and C Calero and J Camacho, ADVANCED FUNCTIONAL MATERIALS, 26, 3837-3858 (2016). (DOI: 10.1002/adfm.201504839) abstract

Non-equilibrium simulations of thermally induced electric fields in water, P Wirnsberger and D Fijan and A Saric and M Neumann and C Dellago and D Frenkel, JOURNAL OF CHEMICAL PHYSICS, 144, 224102 (2016). (DOI: 10.1063/1.4953036) abstract

Comparing two tetraalkylammonium ionic liquids. I. Liquid phase structure, TA Lima and VH Paschoal and LFO Faria and MCC Ribeiro and C Giles, JOURNAL OF CHEMICAL PHYSICS, 144, 224504 (2016). (DOI: 10.1063/1.4953414) abstract

Comparative atomic-scale hydration of the ceramide and phosphocholine headgroup in solution and bilayer environments, RJ Gillams and CD Lorenz and SE McLain, JOURNAL OF CHEMICAL PHYSICS, 144, 225101 (2016). (DOI: 10.1063/1.4952444) abstract

Ethane adsorption on aggregates of dahlia-like nanohorns: experiments and computer simulations, BA Russell and AD Migone and J Petucci and MM Calbi and M Yudasaka and S Iijima, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 15436-15446 (2016). (DOI: 10.1039/c6cp01861k) abstract

Oxygen diffusion in ThO2-CeO2 and ThO2-UO2 solid solutions from atomistic calculations, DS Aidhy, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 15019-15024 (2016). (DOI: 10.1039/c6cp01214k) abstract

The structural and dynamical aspects of boron nitride nanotubes under high velocity impacts, LD Machado and S Ozden and C Tiwary and PAS Autreto and R Vajtai and EV Barrera and DS Galvao and PM Ajayan, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 14776-14781 (2016). (DOI: 10.1039/c6cp01949h) abstract

Interaction parameters between carbon nanotubes and water in Dissipative Particle Dynamics, M Vo and DV Papavassiliou, MOLECULAR SIMULATION, 42, 737-744 (2016). (DOI: 10.1080/08927022.2015.1089989) abstract

Metal 100 Nanowires with Negative Poisson's Ratio, DT Ho and SY Kwon and SY Kim, SCIENTIFIC REPORTS, 6, 27560 (2016). (DOI: 10.1038/srep27560) abstract

Comment on 'Parametrization of Stillinger-Weber potential based on a valence force field model: application to single-layer MoS2 and black phosphorus', D Midtvedt and A Croy, NANOTECHNOLOGY, 27, 238001 (2016). (DOI: 10.1088/0957-4484/27/23/238001) abstract

Thermal stability of a free nanotube from single-layer black phosphorus, K Cai and J Wan and N Wei and HF Cai and QH Qin, NANOTECHNOLOGY, 27, 235703 (2016). (DOI: 10.1088/0957-4484/27/23/235703) abstract

First-Principles Predictions of Structure Function Relationships of Graphene-Supported Platinum Nanoclusters, HB Shi and SM Auerbach and A Ramasubramaniam, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 11899-11909 (2016). (DOI: 10.1021/acs.jpcc.6b01288) abstract

Molecular Dynamics Simulation of the Effects of the Carbon-Water Interaction Parameters on the Nanofluidic Energy Absorption System, SH Ganjiani and AH Nezhad, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 11864-11870 (2016). (DOI: 10.1021/acs.jpcc.6b00421) abstract

Cluster Evolution at Early Stages of 1,3,5-Triamino-2,4,6-trinitrobenzene under Various Heating Conditions: A Molecular Reactive Force Field Study, YS Wen and XG Xue and XP Long and CY Zhang, JOURNAL OF PHYSICAL CHEMISTRY A, 120, 3929-3937 (2016). (DOI: 10.1021/acs.jpca.6b03795) abstract

Structural disorder in metallic glass-forming liquids, SP Pan and SD Feng and LM Wang and JW Qiao and XF Niu and BS Dong and WM Wang and JY Qin, SCIENTIFIC REPORTS, 6, 27708 (2016). (DOI: 10.1038/srep27708) abstract

Limits of stability in supported graphene nanoribbons subject to bending, T Korhonen and P Koskinen, PHYSICAL REVIEW B, 93, 245405 (2016). (DOI: 10.1103/PhysRevB.93.245405) abstract

Structural transition in sputter-deposited amorphous germanium films by aging at ambient temperature, M Okugawa and R Nakamura and M Ishimaru and K Watanabe and H Yasuda and H Numakura, JOURNAL OF APPLIED PHYSICS, 119, 214309 (2016). (DOI: 10.1063/1.4953234) abstract

Thermal rectification in silicon by a graded distribution of defects, R Dettori and C Melis and R Rurali and L Colombo, JOURNAL OF APPLIED PHYSICS, 119, 215102 (2016). (DOI: 10.1063/1.4953142) abstract

Wettability modified nanoporous ceramic membrane for simultaneous residual heat and condensate recovery, HW Hu and GH Tang and D Niu, SCIENTIFIC REPORTS, 6, 27274 (2016). (DOI: 10.1038/srep27274) abstract

Classical model of negative thermal expansion in solids with expanding bonds, JT Schick and AM Rappe, PHYSICAL REVIEW B, 93, 214304 (2016). (DOI: 10.1103/PhysRevB.93.214304) abstract

Critical thickness for interface misfit dislocation formation in two- dimensional materials, BC McGuigan and P Pochet and HT Johnson, PHYSICAL REVIEW B, 93, 214103 (2016). (DOI: 10.1103/PhysRevB.93.214103) abstract

Unveiling atomic-scale features of inherent heterogeneity in metallic glass by molecular dynamics simulations, YC Hu and PF Guan and MZ Li and CT Liu and Y Yang and HY Bai and WH Wang, PHYSICAL REVIEW B, 93, 214202 (2016). (DOI: 10.1103/PhysRevB.93.214202) abstract

Graphene kirigami as a platform for stretchable and tunable quantum dot arrays, DA Bahamon and ZN Qi and HS Park and VM Pereira and DK Campbell, PHYSICAL REVIEW B, 93, 235408 (2016). (DOI: 10.1103/PhysRevB.93.235408) abstract

Thermal transport in bismuth telluride quintuple layer: mode-resolved phonon properties and substrate effects, C Shao and H Bao, SCIENTIFIC REPORTS, 6, 27492 (2016). (DOI: 10.1038/srep27492) abstract

Transition of thermal rectification in silicon nanocones, ZW Zhang and YP Chen and YE Xie and SB Zhang, APPLIED THERMAL ENGINEERING, 102, 1075-1080 (2016). (DOI: 10.1016/j.applthermaleng.2016.03.083) abstract

Eigenstress model for electrochemistry of solid surfaces, HX Ma and XL Xiong and PP Gao and X Li and Y Yan and AA Volinsky and YJ Su, SCIENTIFIC REPORTS, 6, 26897 (2016). (DOI: 10.1038/srep26897) abstract

Dramatically growing shear rigidity length scale in the supercooled glass former NiZr2, NB Weingartner and R Soklaski and KF Kelton and Z Nussinov, PHYSICAL REVIEW B, 93, 214201 (2016). (DOI: 10.1103/PhysRevB.93.214201) abstract

Viscosity of Water under Electric Field: Anisotropy Induced by Redistribution of Hydrogen Bonds, DY Zong and H Hu and YY Duan and Y Sun, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 4818-4827 (2016). (DOI: 10.1021/acs.jpcb.6b01686) abstract

A method for measuring rotation of a thermal carbon nanomotor using centrifugal effect, K Cai and JZ Yu and J Shi and QH Qin, SCIENTIFIC REPORTS, 6, 27338 (2016). (DOI: 10.1038/srep27338) abstract

Surface Wetting Study via Pseudocontinuum Modeling, M Makaremi and MS Jhon and MS Mauter and LT Biegler, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 11528-11534 (2016). (DOI: 10.1021/acs.jpcc.6b02142) abstract

Experimental evidence for thermal generation of interstitials in a metallic crystal near the melting temperature, EV Safonova and YP Mitrofanov and RA Konchakov and AY Vinogradov and NP Kobelev and VA Khonik, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 215401 (2016). (DOI: 10.1088/0953-8984/28/21/215401) abstract

Electrodynamics-molecular dynamics simulations of the stability of Cu nanotips under high electric field, M Veske and S Parviainen and V Zadin and A Aabloo and F Djurabekova, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 49, 215301 (2016). (DOI: 10.1088/0022-3727/49/21/215301) abstract

Mechanical Properties of Nanoworm Assembled by DNA and Nanoparticle Conjugates, YH Zhou and S Sohrabi and JF Tan and YL Liu, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 16, 5447-5456 (2016). (DOI: 10.1166/jnn.2016.12068) abstract

Effect of Vacancy Concentration on Elastic and Electronic Properties of InAs and GaAs: Towards Defected Structures of Nanoobjects, A Majtyka and D Chrobak and B Romanowski and A Ratuszna and R Nowak, JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 16, 6459-6464 (2016). (DOI: 10.1166/jnn.2016.12673) abstract

Ion-Responsive F-19 MRI Contrast Agents for the Detection of Cancer Cells, C Zhang and SS Moonshi and H Peng and S Puttick and J Reid and S Bernardi and DJ Searles and AK Whittaker, ACS SENSORS, 1, 757-765 (2016). (DOI: 10.1021/acssensors.6b00216) abstract

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Oxygen self-diffusion in ThO2 under pressure: connecting point defect parameters with bulk properties, MWD Cooper and ME Fitzpatrick and LH Tsoukalas and A Chroneos, MATERIALS RESEARCH EXPRESS, 3, UNSP 065501 (2016). (DOI: 10.1088/2053-1591/3/6/065501) abstract

Molecular dynamics simulation of the indentation of nanoscale films on a substrate, AV Redkov and AV Osipov and SA Kukushkin, TECHNICAL PHYSICS LETTERS, 42, 639-643 (2016). (DOI: 10.1134/S1063785016060274) abstract

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Large Scale Chromosome Folding Is Stable against Local Changes in Chromatin Structure, AM Florescu and P Therizols and A Rosa, PLOS COMPUTATIONAL BIOLOGY, 12, e1004987 (2016). (DOI: 10.1371/journal.pcbi.1004987) abstract

Theoretical approaches for studying anisotropic negative thermal expansion: A case of cordierite, T Tokizono and Y Tsuru and T Atsumi and N Hosokawa and T Ohnuma, JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 124, 744-749 (2016). (DOI: 10.2109/jcersj2.15222) abstract

Predicted Anisotropic Thermal Conductivity for Crystalline 1,3,5-Triamino-2,4,6-trinitobenzene (TATB): Temperature and Pressure Dependence and Sensitivity to Intramolecular Force Field Terms, MP Kroonblawd and TD Sewell, PROPELLANTS EXPLOSIVES PYROTECHNICS, 41, 502-513 (2016). (DOI: 10.1002/prep.201500247) abstract

Molecular dynamics of nanodroplet impact: The effect of the projectile's molecular mass on sputtering, F Saiz and M Gamero-Castano, AIP ADVANCES, 6, 065319 (2016). (DOI: 10.1063/1.4954740) abstract

Hybrid MPI/OpenMP Implementation of the ORAC Molecular Dynamics Program for Generalized Ensemble and Fast Switching Alchemical Simulations, P Procacci, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 56, 1117-1121 (2016). (DOI: 10.1021/acs.jcim.6b00151) abstract

Uniaxial compression of suspended single and multilayer graphenes, AP Sgouros and G Kalosakas and C Galiotis and K Papagelis, 2D MATERIALS, 3, 025033 (2016). (DOI: 10.1088/2053-1583/3/2/025033) abstract

Equilibrium moisture content of a crosslinked epoxy network via molecular dynamics simulations, MT Stoffels and MP Staiger and CM Bishop, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 055002 (2016). (DOI: 10.1088/0965-0393/24/5/055002) abstract

Nanomechanics of phospholipid bilayer failure under strip biaxial stretching using molecular dynamics, MA Murphy and MF Horstemeyer and SR Gwaltney and T Stone and M LaPlaca and J Liao and L Williams and R Prabhu, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 055008 (2016). (DOI: 10.1088/0965-0393/24/5/055008) abstract

Atomistic simulations of material damping in amorphous silicon nanoresonators, S Mukherjee and J Song and S Vengallatore, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 24, 055015 (2016). (DOI: 10.1088/0965-0393/24/5/055015) abstract

Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms, M Chen and XW Jiang and HL Zhuang and LW Wang and EA Carter, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 2950-2963 (2016). (DOI: 10.1021/acs.jctc.6b00326) abstract

Vapor Pressure of Aqueous Solutions of Electrolytes Reproduced with Coarse-Grained Models without Electrostatics, YAP Sirkin and MH Factorovich and V Molinero and DA Scherlis, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 2942-2949 (2016). (DOI: 10.1021/acs.jctc.6b00291) abstract

Impact of Short-Range Forces on Defect Production from High Energy Collisions, RE Stoller and A Tamm and LK Beland and GD Samolyuk and GM Stocks and A Caro and LV Slipchenko and YN Osetsky and A Aabloo and M Klintenberg and Y Wang, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 2871-2879 (2016). (DOI: 10.1021/acs.jctc.5b01194) abstract

Size dependence of the fracture toughness of copper nanostrips under tension, GH Lee and JH Kim and HG Beom, JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 30, 2497-2505 (2016). (DOI: 10.1007/s12206-016-0509-7) abstract

Thermodynamic and transport properties of spiro-(1,1 ')-bipyrrolidinium tetrafluoroborate and acetonitrile mixtures: A molecular dynamics study, QY Zhang and P Xie and X Wang and XW Yu and ZQ Shi and SH Zhao, CHINESE PHYSICS B, 25, 066102 (2016). (DOI: 10.1088/1674-1056/25/6/066102) abstract

Influence of Copolyester Composition on Adhesion to Soda-Lime Glass via Molecular Dynamics Simulations, B Hanson and J Hofmann and MA Pasquinelli, ACS APPLIED MATERIALS & INTERFACES, 8, 13583-13589 (2016). (DOI: 10.1021/acsami.6b01851) abstract

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Optical Properties of Strained Wurtzite Gallium Phosphide Nanowires, J Greil and S Assali and Y Isono and A Belabbes and F Bechstedt and FOV Mackenzie and AY Silov and EPAM Bakkers and JEM Haverkort, NANO LETTERS, 16, 3703-3709 (2016). (DOI: 10.1021/acs.nanolett.6b01038) abstract

Time-Scaling in Atomistics and the Rate-Dependent Mechanical Behavior of Nanostructures, X Yan and P Sharma, NANO LETTERS, 16, 3487-3492 (2016). (DOI: 10.1021/acs.nanolett.6b00117) abstract

Molecular dynamics simulation of grain boundary geometry on crack propagation of bi-crystal aluminum, W Fang and HX Xie and FX Yin and J Li and DF Khan and Q Fang, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 666, 314-319 (2016). (DOI: 10.1016/j.msea.2016.04.077) abstract

A molecular dynamics evaluation of the effect of dopant addition on grain boundary diffusion in tin: Implication for whisker growth, S Banerjee and I Dutta and BS Majumdar, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 666, 191-198 (2016). (DOI: 10.1016/j.msea.2016.04.049) abstract

Thermoelectric Properties of Pristine and Doped Graphene Nanosheets and Graphene Nanoribbons: Part I, SV Muley and NM Ravindra, JOM, 68, 1653-1659 (2016). (DOI: 10.1007/s11837-016-1871-8) abstract

Atomic-Scale Studies of Defect Interactions with Homo- and Heterophase Interfaces, E Martinez and BP Uberuaga and IJ Beyerlein, JOM, 68, 1616-1624 (2016). (DOI: 10.1007/s11837-016-1887-0) abstract

Zener Pinning of Grain Boundaries and Structural Stability of Immiscible Alloys, RK Koju and KA Darling and LJ Kecskes and Y Mishin, JOM, 68, 1596-1604 (2016). (DOI: 10.1007/s11837-016-1899-9) abstract

Nanomechanics analysis of perfect and defected graphene sheets via a novel atomic-scale finite element method, M Malakouti and A Montazeri, SUPERLATTICES AND MICROSTRUCTURES, 94, 1-12 (2016). (DOI: 10.1016/j.spmi.2016.03.049) abstract

Finite-size effects on the molecular dynamics simulation of fast-ion conductors: A case study of lithium garnet oxide Li7La3Zr2O12, MJ Klenk and W Lai, SOLID STATE IONICS, 289, 143-149 (2016). (DOI: 10.1016/j.ssi.2016.03.002) abstract

Disentangling the role of structure and friction in shear jamming, HA Vinutha and S Sastry, NATURE PHYSICS, 12, 578-+ (2016). (DOI: 10.1038/NPHYS3658) abstract

Simple model for effective thermal conductivity of bulk nanostructured materials, CJ Choi and N Roberts, INTERNATIONAL JOURNAL OF THERMAL SCIENCES, 104, 13-19 (2016). (DOI: 10.1016/j.ijthermalsci.2015.12.015) abstract

Molecular dynamics prediction and experimental evidence for density of normal and metastable liquid zirconium, HP Wang and SJ Yang and L Hu and B Wei, CHEMICAL PHYSICS LETTERS, 653, 112-116 (2016). (DOI: 10.1016/j.cplett.2016.04.074) abstract

Fully atomistic molecular dynamics simulation of nanosilica-filled crosslinked polybutadiene, AS Pavlov and PG Khalatur, CHEMICAL PHYSICS LETTERS, 653, 90-95 (2016). (DOI: 10.1016/j.cplett.2016.04.061) abstract

Long-lived discrete breathers in free-standing graphene, A Fraile and EN Koukaras and K Papagelis and N Lazarides and GP Tsironis, CHAOS SOLITONS & FRACTALS, 87, 262-267 (2016). (DOI: 10.1016/j.chaos.2016.04.015) abstract

Influence of platelet aspect ratio on the mechanical behaviour of bio- inspired nanocomposites using molecular dynamics, S Mathiazhagan and S Anup, JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS, 59, 21-40 (2016). (DOI: 10.1016/j.jmbbm.2015.12.008) abstract

Molecular dynamics modeling of NiTi superelasticity in presence of nanoprecipitates, P Chowdhury and L Patriarca and GW Ren and H Sehitoglu, INTERNATIONAL JOURNAL OF PLASTICITY, 81, 152-167 (2016). (DOI: 10.1016/j.ijplas.2016.01.011) abstract

Viscoelastic damping behavior of structural bamboo material and its microstructural origins, MK Habibi and LH Tam and D Lau and Y Lu, MECHANICS OF MATERIALS, 97, 184-198 (2016). (DOI: 10.1016/j.mechmat.2016.03.002) abstract

Impact of surface charge density and motor force upon polyelectrolyte packaging in viral capsids, QQ Cao and M Bachmann, JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 54, 1054-1065 (2016). (DOI: 10.1002/polb.24019) abstract

Potential Optimization Software for Materials (POSMat), JA Martinez and A Chernatynskiy and DE Yilmaz and T Liang and SB Sinnott and SR Phillpot, COMPUTER PHYSICS COMMUNICATIONS, 203, 201-211 (2016). (DOI: 10.1016/j.cpc.2016.01.015) abstract

Efficient neighbor list calculation for molecular simulation of colloidal systems using graphics processing units, MP Howard and JA Anderson and A Nikoubashman and SC Glotzer and AZ Panagiotopoulos, COMPUTER PHYSICS COMMUNICATIONS, 203, 45-52 (2016). (DOI: 10.1016/j.cpc.2016.02.003) abstract

On the Interfacial Properties of Polymers/Functionalized Single-Walled Carbon Nanotubes, R Ansari and S Rouhi and S Ajori, BRAZILIAN JOURNAL OF PHYSICS, 46, 361-369 (2016). (DOI: 10.1007/s13538-016-0410-y) abstract

Homogeneous hydride formation path in alpha-Zr: Molecular dynamics simulations with the charge-optimized many-body potential, YF Zhang and XM Bai and JG Yu and MR Tonks and MJ Noordhoek and SR Phillpot, ACTA MATERIALIA, 111, 357-365 (2016). (DOI: 10.1016/j.actamat.2016.03.079) abstract

Multiscale description of carbon-supersaturated ferrite in severely drawn pearlitic wires, GA Nematollahi and B Grabowski and D Raabe and J Neugebauer, ACTA MATERIALIA, 111, 321-334 (2016). (DOI: 10.1016/j.actamat.2016.03.052) abstract

Densification dependent yield criteria for sodium silicate glasses - An atomistic simulation approach, G Molnar and P Ganster and A Tanguy and E Barthel and G Kermouche, ACTA MATERIALIA, 111, 129-137 (2016). (DOI: 10.1016/j.actamat.2016.03.053) abstract

Mobility of hydrogen-helium clusters in tungsten studied by molecular dynamics, P Grigorev and D Terentyev and G Bonny and EE Zhurkin and G van Oost and JM Noterdaeme, JOURNAL OF NUCLEAR MATERIALS, 474, 143-149 (2016). (DOI: 10.1016/j.jnucmat.2016.03.022) abstract

Effect of strain and temperature on the threshold displacement energy in body-centered cubic iron, B Beeler and M Asta and P Hosemann and N Gronbech-Jensen, JOURNAL OF NUCLEAR MATERIALS, 474, 113-119 (2016). (DOI: 10.1016/j.jnucmat.2016.03.017) abstract

Construction of ternary Ni-Al-Ta potential and its application in the effect of Ta on 110 edge dislocation slipping in gamma '(Ni3Al), QN Fan and CY Wang and T Yu, COMPUTATIONAL MATERIALS SCIENCE, 118, 288-296 (2016). (DOI: 10.1016/j.commatsci.2016.03.017) abstract

Stability of vacancy clusters in nickel: A molecular statics study, K Lounis and H Zenia and EH Megchiche and C Mijoule, COMPUTATIONAL MATERIALS SCIENCE, 118, 279-287 (2016). (DOI: 10.1016/j.commatsci.2016.03.026) abstract

A QM/MM approach for low-symmetry defects in metals, L Huber and B Grabowski and M Militzer and J Neugebauer and J Rottler, COMPUTATIONAL MATERIALS SCIENCE, 118, 259-268 (2016). (DOI: 10.1016/j.commatsci.2016.03.028) abstract

Mode-I stress intensity factor in single layer graphene sheets, MQ Le and RC Batra, COMPUTATIONAL MATERIALS SCIENCE, 118, 251-258 (2016). (DOI: 10.1016/j.commatsci.2016.03.027) abstract

Generation of polycrystalline material at the atomic scale, B Mantisi, COMPUTATIONAL MATERIALS SCIENCE, 118, 245-250 (2016). (DOI: 10.1016/j.commatsci.2016.03.002) abstract

Study of the minimum depth of material removal in nanoscale mechanical machining of single crystalline copper, PZ Zhu and FZ Fang, COMPUTATIONAL MATERIALS SCIENCE, 118, 192-202 (2016). (DOI: 10.1016/j.commatsci.2016.03.023) abstract

Fracture of nanoscale Cu/Ag bimaterials with an interface crack, CB Cui and HG Beom, COMPUTATIONAL MATERIALS SCIENCE, 118, 133-138 (2016). (DOI: 10.1016/j.commatsci.2016.03.015) abstract

Energetics of point defect interacting with bi-crystal Sigma 3 copper grain boundaries, WS Yu and SP Shen and QF Liu, COMPUTATIONAL MATERIALS SCIENCE, 118, 47-55 (2016). (DOI: 10.1016/j.commatsci.2016.02.038) abstract

Ordered structures in III-Nitride ternary alloys, T Pavloudis and J Kioseoglou and T Karakostas and P Komninou, COMPUTATIONAL MATERIALS SCIENCE, 118, 22-31 (2016). (DOI: 10.1016/j.commatsci.2016.02.036) abstract

Interfacial thermal resistance between the graphene-coated copper and liquid water, AT Pham and M Barisik and B Kim, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 97, 422-431 (2016). (DOI: 10.1016/j.ijheatmasstransfer.2016.02.040) abstract

Effect of non-covalent functionalisation on thermal and mechanical properties of graphene-polymer nanocomposites, Y Wang and CH Yang and YW Mai and YY Zhang, CARBON, 102, 311-318 (2016). (DOI: 10.1016/j.carbon.2016.02.069) abstract

Molecular simulations of stress wave propagation and perforation of graphene sheets under transverse impact, BZ Haque and SC Chowdhury and JW Gillespie, CARBON, 102, 126-140 (2016). (DOI: 10.1016/j.carbon.2016.02.033) abstract

Strain rate effects on compressive behavior of covalently bonded CNT networks, L Kirkayak, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 80, 168-175 (2016). (DOI: 10.1016/j.physe.2016.02.004) abstract

Heat-pulse rectification in graphene Y junctions: A molecular dynamics simulations, F Pan and CH Li and XN Fu and F Wang and Q Sun and Y Jia, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 80, 43-47 (2016). (DOI: 10.1016/j.physe.2015.12.026) abstract

Intrinsic electron traps in atomic-layer deposited HfO2 insulators, F Cerbu and O Madia and DV Andreev and S Fadida and M Eizenberg and L Breuil and JG Lisoni and JA Kittl and J Strand and AL Shluger and VV Afanas'ev and M Houssa and A Stesmans, APPLIED PHYSICS LETTERS, 108, 222901 (2016). (DOI: 10.1063/1.4952718) abstract

Adsorption of anionic and non-ionic surfactants on carbon nanotubes in water with dissipative particle dynamics simulation, MD Vo and B Shiau and JH Harwell and DV Papavassiliou, JOURNAL OF CHEMICAL PHYSICS, 144, 204701 (2016). (DOI: 10.1063/1.4949364) abstract

Bottom-up coarse-grained models with predictive accuracy and transferability for both structural and thermodynamic properties of heptane-toluene mixtures, NJH Dunn and WG Noid, JOURNAL OF CHEMICAL PHYSICS, 144, 204124 (2016). (DOI: 10.1063/1.4952422) abstract

Mechanical properties of graphynes under shearing and bending, LJ Yi and YY Zhang and XQ Feng and TC Chang and J Wang and JK Du and JX Zhou, JOURNAL OF APPLIED PHYSICS, 119, 204304 (2016). (DOI: 10.1063/1.4952584) abstract

The thermodynamic and kinetic interactions of He interstitial clusters with bubbles in W, D Perez and L Sandoval and BP Uberuaga and AF Voter, JOURNAL OF APPLIED PHYSICS, 119, 203301 (2016). (DOI: 10.1063/1.4951706) abstract

Structural signatures evidenced in dynamic crossover phenomena in metallic glass-forming liquids, YC Hu and FX Li and MZ Li and HY Bai and WH Wang, JOURNAL OF APPLIED PHYSICS, 119, 205108 (2016). (DOI: 10.1063/1.4952986) abstract

Controlled rippling of graphene via irradiation and applied strain modify its mechanical properties: a nanoindentation simulation study, J Martinez-Asencio and CJ Ruestes and EM Bringa and MJ Caturla, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 13897-13903 (2016). (DOI: 10.1039/c6cp01487a) abstract

Heat transport through a solid-solid junction: the interface as an autonomous thermodynamic system, R Rurali and L Colombo and X Cartoixa and O Wilhelmsen and TT Trinh and D Bedeaux and S Kjelstrup, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 13741-13745 (2016). (DOI: 10.1039/c6cp01872f) abstract

Effects of intrinsic strain on the structural stability and mechanical properties of phosphorene nanotubes, XB Liao and F Hao and H Xiao and X Chen, NANOTECHNOLOGY, 27, 215701 (2016). (DOI: 10.1088/0957-4484/27/21/215701) abstract

Mechanism of Intact Adsorbed Molecules Ejection Using High Intensity Laser Pulses, D Furman and R Kosloff and Y Zeiri, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 11306-11312 (2016). (DOI: 10.1021/acs.jpcc.6b03711) abstract

Design strategy of surface decoration for efficient delivery of nanoparticles by computer simulation, HM Ding and YQ Ma, SCIENTIFIC REPORTS, 6, 26783 (2016). (DOI: 10.1038/srep26783) abstract

Interplay between nanometer-scale strain variations and externally applied strain in graphene, GJ Verbiest and C Stampfer and SE Huber and M Andersen and K Reuter, PHYSICAL REVIEW B, 93, 195438 (2016). (DOI: 10.1103/PhysRevB.93.195438) abstract

Effects of lithium doping on hydrogen storage properties of heat welded random CNT network structures, C Baykasoglu and Z Ozturk and M Kirca and AT Celebi and A Mugan and AC To, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 41, 8246-8255 (2016). (DOI: 10.1016/j.ijhydene.2015.11.182) abstract

Lessons learned from theory and simulation of step potentials, JR Elliott, FLUID PHASE EQUILIBRIA, 416, 27-41 (2016). (DOI: 10.1016/j.fluid.2015.10.013) abstract

Extended Dislocations in Plastically Deformed Metallic Nanoparticles, B Zheng and YN Wang and M Qi and HL Du, NANOMATERIALS AND NANOTECHNOLOGY, 6, 34 (2016). (DOI: 10.5772/64100) abstract

Understanding the Interfacial Mechanical Response of Nanoscale Polymer Thin Films via Nanoindentation, WJ Xia and JK Song and DD Hsu and S Keten, MACROMOLECULES, 49, 3810-3817 (2016). (DOI: 10.1021/acs.macromol.6b00121) abstract

Spectral mapping of heat transfer mechanisms at liquid-solid interfaces, K Saaskilahti and J Oksanen and J Tulkki and S Volz, PHYSICAL REVIEW E, 93, 052141 (2016). (DOI: 10.1103/PhysRevE.93.052141) abstract

A Relation for Nanodroplet Diffusion on Smooth Surfaces, C Li and JZ Huang and ZG Li, SCIENTIFIC REPORTS, 6, 26488 (2016). (DOI: 10.1038/srep26488) abstract

Structural crossover in a supercooled metallic liquid and the link to a liquid-to-liquid phase transition, S Lan and M Blodgett and KF Kelton and JL Ma and J Fan and XL Wang, APPLIED PHYSICS LETTERS, 108, 211907 (2016). (DOI: 10.1063/1.4952724) abstract

Spontaneous Migration of Polyethylene Molecule Sheathed inside Single- Walled Carbon Nanotube for Nano-Heat Pipe, QW Liao and ZC Liu and N Yang and W Liu, SCIENTIFIC REPORTS, 6, 26441 (2016). (DOI: 10.1038/srep26441) abstract

Atomic density effects on temperature characteristics and thermal transport at grain boundaries through a proper bin size selection, TQ Vo and M Barisik and B Kim, JOURNAL OF CHEMICAL PHYSICS, 144, 194707 (2016). (DOI: 10.1063/1.4949763) abstract

Particle dynamics in fluids with random interactions, LS Shagolsem and Y Rabin, JOURNAL OF CHEMICAL PHYSICS, 144, 194504 (2016). (DOI: 10.1063/1.4949546) abstract

Large-scale atomistic simulations of helium-3 bubble growth in complex palladium alloys, LM Hale and JA Zimmerman and BM Wong, JOURNAL OF CHEMICAL PHYSICS, 144, 194705 (2016). (DOI: 10.1063/1.4948789) abstract

Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores, PC Burris and D Laage and WH Thompson, JOURNAL OF CHEMICAL PHYSICS, 144, 194709 (2016). (DOI: 10.1063/1.4949766) abstract

Conceptual design of tetraazaporphyrin- and subtetraazaporphyrin-based functional nanocarbon materials: electronic structures, topologies, optical properties, and methane storage capacities, RV Belosludov and HM Rhoda and RK Zhdanov and VR Belosludov and Y Kawazoe and VN Nemykin, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 13503-13518 (2016). (DOI: 10.1039/c5cp07552a) abstract

The flow behavior of liquid Li in Cu micro-channels, WT Tang and SF Xiao and XG Sun and WY Hu and HQ Deng, ACTA PHYSICA SINICA, 65, 104705 (2016). (DOI: 10.7498/aps.65.104705) abstract

Intrinsic nanotwin effect on thermal boundary conductance in bulk and single-nanowire twinning superlattices, A Porter and C Tran and F Sansoz, PHYSICAL REVIEW B, 93, 195431 (2016). (DOI: 10.1103/PhysRevB.93.195431) abstract

Atomistic Hydrodynamics and the Dynamical Hydrophobic Effect in Porous Graphene, SE Strong and JD Eaves, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 1907-1912 (2016). (DOI: 10.1021/acs.jpclett.6b00748) abstract

Atomic-Scale Structure and Stability of the Low-Index Surfaces of Pyrochlore Oxides, PP Dholabhai and R Perriot and BP Uberuaga, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 10485-10499 (2016). (DOI: 10.1021/acs.jpcc.6b02847) abstract

Structure, Energetics, and Dynamics of Cs+ and H2O in Hectorite: Molecular Dynamics Simulations with an Unconstrained Substrate Surface, N Loganathan and AO Yazaydin and GM Bowers and AG Kalinichev and RJ Kirkpatrick, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 10298-10310 (2016). (DOI: 10.1021/acs.jpcc.6b01016) abstract

Understanding SO2 Capture by Ionic Liquids, A Mondal and S Balasubramanian, JOURNAL OF PHYSICAL CHEMISTRY B, 120, 4457-4466 (2016). (DOI: 10.1021/acs.jpcb.6b02553) abstract

Nano-electro-mechanical pump: Giant pumping of water in carbon nanotubes, AB Farimani and M Heiranian and NR Aluru, SCIENTIFIC REPORTS, 6, 26211 (2016). (DOI: 10.1038/srep26211) abstract

N-doped graphene: Polarization effects and structural properties, H Ghorbanfekr-Kalashami and M Neek-Amal and FM Peeters, PHYSICAL REVIEW B, 93, 174112 (2016). (DOI: 10.1103/PhysRevB.93.174112) abstract

Optimizing Water Transport through Graphene-Based Membranes: Insights from Nonequilibrium Molecular Dynamics, J Muscatello and F Jaeger and OK Matar and EA Muller, ACS APPLIED MATERIALS & INTERFACES, 8, 12330-12336 (2016). (DOI: 10.1021/acsami.5b12112) abstract

Computational Study of Oxygen Diffusion along a100 Dislocations in the Perovskite Oxide SrTiO3, SP Waldow and RA De Souza, ACS APPLIED MATERIALS & INTERFACES, 8, 12246-12256 (2016). (DOI: 10.1021/acsami.5b12574) abstract

Surface enrichment driven by polymer topology, G Pellicane and M Megnidio-Tchoukouegno and GT Mola and M Tsige, PHYSICAL REVIEW E, 93, 050501 (2016). (DOI: 10.1103/PhysRevE.93.050501) abstract

Amorphous silicene-a view from molecular dynamics simulation, V Van Hoang and NT Long, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 195401 (2016). (DOI: 10.1088/0953-8984/28/19/195401) abstract

Effects of Confinement on the Dielectric Response of Water Extends up to Mesoscale Dimensions, S De Luca and SK Kannam and BD Todd and F Frascoli and JS Hansen and PJ Daivis, LANGMUIR, 32, 4765-4773 (2016). (DOI: 10.1021/acs.langmuir.6b00791) abstract

Coadsorption of Doxorubicin and Selected Dyes on Carbon Nanotubes. Theoretical Investigation of Potential Application as a pH-Controlled Drug Delivery System, T Panczyk and P Wolski and L Lajtar, LANGMUIR, 32, 4719-4728 (2016). (DOI: 10.1021/acs.langmuir.6b00296) abstract

Cross-Split of Dislocations: An Athermal and Rapid Plasticity Mechanism, R Kositski and O Kovalenko and SW Lee and JR Greer and E Rabkin and D Mordehai, SCIENTIFIC REPORTS, 6, 25966 (2016). (DOI: 10.1038/srep25966) abstract

Effect of asymmetric concentration profile on thermal conductivity in Ge/SiGe superlattices, KR Hahn and S Cecchi and L Colombo, APPLIED PHYSICS LETTERS, 108, 203102 (2016). (DOI: 10.1063/1.4949491) abstract

First-principles study of atomic and electronic structures of 60 degrees perfect and 30 degrees/90 degrees partial glide dislocations in CdTe, KE Kweon and D Aberg and V Lordi, PHYSICAL REVIEW B, 93, 174109 (2016). (DOI: 10.1103/PhysRevB.93.174109) abstract

Viscoelastic damping in crystalline composites: A molecular dynamics study, R Ranganathan and R Ozisik and P Keblinski, COMPOSITES PART B-ENGINEERING, 93, 273-279 (2016). (DOI: 10.1016/j.compositesb.2016.03.037) abstract

Atomic-scale characterization and modeling of 60 degrees dislocations in a high-entropy alloy, TM Smith and MS Hooshmand and SD Esser and F Otto and DW McComb and EP George and M Ghazisaeidi and MJ Mills, ACTA MATERIALIA, 110, 352-363 (2016). (DOI: 10.1016/j.actamat.2016.03.045) abstract

Origin of differences in the excess volume of copper and nickel grain boundaries, JJ Bean and KP McKenna, ACTA MATERIALIA, 110, 246-257 (2016). (DOI: 10.1016/j.actamat.2016.02.040) abstract

Sodium effect on static mechanical behavior of MD-modeled sodium silicate glasses, G Molnar and P Ganster and J Torok and A Tanguy, JOURNAL OF NON-CRYSTALLINE SOLIDS, 440, 12-25 (2016). (DOI: 10.1016/j.jnoncrysol.2016.02.024) abstract

Hydrogen diffusion in amorphous ZrO2, SA Sheikholeslam and WJ Luo and C Grecu and GR Xia and A Ivanov, JOURNAL OF NON-CRYSTALLINE SOLIDS, 440, 7-11 (2016). (DOI: 10.1016/j.jnoncrysol.2016.02.023) abstract

Application of a force field algorithm for creating strongly correlated multiscale sphere packings, T Zauner, JOURNAL OF COMPUTATIONAL PHYSICS, 313, 662-673 (2016). (DOI: 10.1016/j.jcp.2016.02.038) abstract

Structural analysis and atomic simulation of Ag/BN nanoparticle hybrids obtained by Ag ion implantation, KL Firestein and DG Kvashnin and AN Sheveyko and IV Sukhorukova and AM Kovalskii and AT Matveev and OI Lebedev and PB Sorokin and D Golberg and DV Shtansky, MATERIALS & DESIGN, 98, 167-173 (2016). (DOI: 10.1016/j.matdes.2016.02.108) abstract

Atomistic investigation of crack growth resistance in a single-crystal Al-nanoplate, XR Zhuo and JH Kim and HG Beom, JOURNAL OF MATERIALS RESEARCH, 31, 1185-1192 (2016). (DOI: 10.1557/jmr.2016.155) abstract

Molecular dynamics at constant Cauchy stress, RE Miller and EB Tadmor and JS Gibson and N Bernstein and F Pavia, JOURNAL OF CHEMICAL PHYSICS, 144, 184107 (2016). (DOI: 10.1063/1.4948711) abstract

Mirrored continuum and molecular scale simulations of the ignition of high-pressure phases of RDX, K Lee and K Joshi and S Chaudhuri and DS Stewart, JOURNAL OF CHEMICAL PHYSICS, 144, 184111 (2016). (DOI: 10.1063/1.4948548) abstract

Molecular dynamics simulation of gold cluster growth during sputter deposition, JW Abraham and T Strunskus and F Faupel and M Bonitz, JOURNAL OF APPLIED PHYSICS, 119, 185301 (2016). (DOI: 10.1063/1.4948375) abstract

Interplay between hopping and band transport in high-mobility disordered semiconductors at large carrier concentrations: The case of the amorphous oxide InGaZnO, II Fishchuk and A Kadashchuk and A Bhoolokam and AD de Meux and G Pourtois and MM Gavrilyuk and A Kohler and H Bassler and P Heremans and J Genoe, PHYSICAL REVIEW B, 93, 195204 (2016). (DOI: 10.1103/PhysRevB.93.195204) abstract

Atomistic Adsorption of Oxygen and Hydrogen on Platinum Catalysts by Hybrid Grand Canonical Monte Carlo/Reactive Molecular Dynamics, LL Gai and YK Shin and M Raju and ACT van Duin and S Raman, JOURNAL OF PHYSICAL CHEMISTRY C, 120, 9780-9793 (2016). (DOI: 10.1021/acs.jpcc.6b01064) abstract

Anisotropy of the monomer random walk in a polymer melt: local-order and connectivity effects, S Bernini and D Leporini, JOURNAL OF PHYSICS- CONDENSED MATTER, 28, 185103 (2016). (DOI: 10.1088/0953-8984/28/18/185103) abstract

Second yield via dislocation-induced premelting in copper, L Wang and Y Cai and AM He and SN Luo, PHYSICAL REVIEW B, 93, 174106 (2016). (DOI: 10.1103/PhysRevB.93.174106) abstract

Molecular Dynamics Simulation of Surface Nucleation during Growth of an Alkane Crystal, A Bourque and CR Locker and GC Rutledge, MACROMOLECULES, 49, 3619-3629 (2016). (DOI: 10.1021/acs.macromol.5b02757) abstract

Surface Structure of Hydroxyapatite from Simulated Annealing Molecular Dynamics Simulations, H Wu and DG Xu and ML Yang and XD Zhang, LANGMUIR, 32, 4643-4652 (2016). (DOI: 10.1021/acs.langmuir.5b04667) abstrac